data_Przyklad_01
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                18189
_audit_creation_date               1980/01/01
_audit_update_record               2012/02/01
_chemical_name_systematic          'Sodium Chloride'
_chemical_formula_structural       'Na Cl'
_chemical_formula_sum              'Cl1 Na1'
_chemical_name_mineral             Halite
_publ_section_title
;
Accuracy of an automatic diffractometer. Measurement of the sodium 
chloride structure factors
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1965 18 926 932 ACCRA9
_publ_author_name                  'Abrahams, S.C.;Bernstein, J.L.'
_cell_length_a                     5.62
_cell_length_b                     5.62
_cell_length_c                     5.62
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       177.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m -3 m'
_symmetry_Int_Tables_number        225
_refine_ls_R_factor_all            0.022
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z, y, -x'
  2	'y, x, -z'
  3	'x, z, -y'
  4	'z, x, -y'
  5	'y, z, -x'
  6	'x, y, -z'
  7	'z, -y, x'
  8	'y, -x, z'
  9	'x, -z, y'
 10	'z, -x, y'
 11	'y, -z, x'
 12	'x, -y, z'
 13	'-z, y, x'
 14	'-y, x, z'
 15	'-x, z, y'
 16	'-z, x, y'
 17	'-y, z, x'
 18	'-x, y, z'
 19	'-z, -y, -x'
 20	'-y, -x, -z'
 21	'-x, -z, -y'
 22	'-z, -x, -y'
 23	'-y, -z, -x'
 24	'-x, -y, -z'
 25	'-z, -y, x'
 26	'-y, -x, z'
 27	'-x, -z, y'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'-z, y, -x'
 32	'-y, x, -z'
 33	'-x, z, -y'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'z, -y, -x'
 38	'y, -x, -z'
 39	'x, -z, -y'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'z, y, x'
 44	'y, x, z'
 45	'x, z, y'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
 49	'z, y+1/2, -x+1/2'
 50	'z+1/2, y, -x+1/2'
 51	'z+1/2, y+1/2, -x'
 52	'y, x+1/2, -z+1/2'
 53	'y+1/2, x, -z+1/2'
 54	'y+1/2, x+1/2, -z'
 55	'x, z+1/2, -y+1/2'
 56	'x+1/2, z, -y+1/2'
 57	'x+1/2, z+1/2, -y'
 58	'z, x+1/2, -y+1/2'
 59	'z+1/2, x, -y+1/2'
 60	'z+1/2, x+1/2, -y'
 61	'y, z+1/2, -x+1/2'
 62	'y+1/2, z, -x+1/2'
 63	'y+1/2, z+1/2, -x'
 64	'x, y+1/2, -z+1/2'
 65	'x+1/2, y, -z+1/2'
 66	'x+1/2, y+1/2, -z'
 67	'z, -y+1/2, x+1/2'
 68	'z+1/2, -y, x+1/2'
 69	'z+1/2, -y+1/2, x'
 70	'y, -x+1/2, z+1/2'
 71	'y+1/2, -x, z+1/2'
 72	'y+1/2, -x+1/2, z'
 73	'x, -z+1/2, y+1/2'
 74	'x+1/2, -z, y+1/2'
 75	'x+1/2, -z+1/2, y'
 76	'z, -x+1/2, y+1/2'
 77	'z+1/2, -x, y+1/2'
 78	'z+1/2, -x+1/2, y'
 79	'y, -z+1/2, x+1/2'
 80	'y+1/2, -z, x+1/2'
 81	'y+1/2, -z+1/2, x'
 82	'x, -y+1/2, z+1/2'
 83	'x+1/2, -y, z+1/2'
 84	'x+1/2, -y+1/2, z'
 85	'-z, y+1/2, x+1/2'
 86	'-z+1/2, y, x+1/2'
 87	'-z+1/2, y+1/2, x'
 88	'-y, x+1/2, z+1/2'
 89	'-y+1/2, x, z+1/2'
 90	'-y+1/2, x+1/2, z'
 91	'-x, z+1/2, y+1/2'
 92	'-x+1/2, z, y+1/2'
 93	'-x+1/2, z+1/2, y'
 94	'-z, x+1/2, y+1/2'
 95	'-z+1/2, x, y+1/2'
 96	'-z+1/2, x+1/2, y'
 97	'-y, z+1/2, x+1/2'
 98	'-y+1/2, z, x+1/2'
 99	'-y+1/2, z+1/2, x'
100	'-x, y+1/2, z+1/2'
101	'-x+1/2, y, z+1/2'
102	'-x+1/2, y+1/2, z'
103	'-z, -y+1/2, -x+1/2'
104	'-z+1/2, -y, -x+1/2'
105	'-z+1/2, -y+1/2, -x'
106	'-y, -x+1/2, -z+1/2'
107	'-y+1/2, -x, -z+1/2'
108	'-y+1/2, -x+1/2, -z'
109	'-x, -z+1/2, -y+1/2'
110	'-x+1/2, -z, -y+1/2'
111	'-x+1/2, -z+1/2, -y'
112	'-z, -x+1/2, -y+1/2'
113	'-z+1/2, -x, -y+1/2'
114	'-z+1/2, -x+1/2, -y'
115	'-y, -z+1/2, -x+1/2'
116	'-y+1/2, -z, -x+1/2'
117	'-y+1/2, -z+1/2, -x'
118	'-x, -y+1/2, -z+1/2'
119	'-x+1/2, -y, -z+1/2'
120	'-x+1/2, -y+1/2, -z'
121	'-z, -y+1/2, x+1/2'
122	'-z+1/2, -y, x+1/2'
123	'-z+1/2, -y+1/2, x'
124	'-y, -x+1/2, z+1/2'
125	'-y+1/2, -x, z+1/2'
126	'-y+1/2, -x+1/2, z'
127	'-x, -z+1/2, y+1/2'
128	'-x+1/2, -z, y+1/2'
129	'-x+1/2, -z+1/2, y'
130	'-z, -x+1/2, y+1/2'
131	'-z+1/2, -x, y+1/2'
132	'-z+1/2, -x+1/2, y'
133	'-y, -z+1/2, x+1/2'
134	'-y+1/2, -z, x+1/2'
135	'-y+1/2, -z+1/2, x'
136	'-x, -y+1/2, z+1/2'
137	'-x+1/2, -y, z+1/2'
138	'-x+1/2, -y+1/2, z'
139	'-z, y+1/2, -x+1/2'
140	'-z+1/2, y, -x+1/2'
141	'-z+1/2, y+1/2, -x'
142	'-y, x+1/2, -z+1/2'
143	'-y+1/2, x, -z+1/2'
144	'-y+1/2, x+1/2, -z'
145	'-x, z+1/2, -y+1/2'
146	'-x+1/2, z, -y+1/2'
147	'-x+1/2, z+1/2, -y'
148	'-z, x+1/2, -y+1/2'
149	'-z+1/2, x, -y+1/2'
150	'-z+1/2, x+1/2, -y'
151	'-y, z+1/2, -x+1/2'
152	'-y+1/2, z, -x+1/2'
153	'-y+1/2, z+1/2, -x'
154	'-x, y+1/2, -z+1/2'
155	'-x+1/2, y, -z+1/2'
156	'-x+1/2, y+1/2, -z'
157	'z, -y+1/2, -x+1/2'
158	'z+1/2, -y, -x+1/2'
159	'z+1/2, -y+1/2, -x'
160	'y, -x+1/2, -z+1/2'
161	'y+1/2, -x, -z+1/2'
162	'y+1/2, -x+1/2, -z'
163	'x, -z+1/2, -y+1/2'
164	'x+1/2, -z, -y+1/2'
165	'x+1/2, -z+1/2, -y'
166	'z, -x+1/2, -y+1/2'
167	'z+1/2, -x, -y+1/2'
168	'z+1/2, -x+1/2, -y'
169	'y, -z+1/2, -x+1/2'
170	'y+1/2, -z, -x+1/2'
171	'y+1/2, -z+1/2, -x'
172	'x, -y+1/2, -z+1/2'
173	'x+1/2, -y, -z+1/2'
174	'x+1/2, -y+1/2, -z'
175	'z, y+1/2, x+1/2'
176	'z+1/2, y, x+1/2'
177	'z+1/2, y+1/2, x'
178	'y, x+1/2, z+1/2'
179	'y+1/2, x, z+1/2'
180	'y+1/2, x+1/2, z'
181	'x, z+1/2, y+1/2'
182	'x+1/2, z, y+1/2'
183	'x+1/2, z+1/2, y'
184	'z, x+1/2, y+1/2'
185	'z+1/2, x, y+1/2'
186	'z+1/2, x+1/2, y'
187	'y, z+1/2, x+1/2'
188	'y+1/2, z, x+1/2'
189	'y+1/2, z+1/2, x'
190	'x, y+1/2, z+1/2'
191	'x+1/2, y, z+1/2'
192	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1-	-1
Na1+	1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Na1 Na1+ 4 a 0 0 0 1. 0 1.689(24) 
Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 1.357(17) 

#=======================================

data_Przyklad_02
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                28730
_audit_creation_date               1980/01/01
_audit_update_record               2007/08/01
_chemical_name_systematic          'Calcium Fluoride'
_chemical_formula_structural       'Ca F2'
_chemical_formula_sum              'Ca1 F2'
_chemical_name_mineral             Fluorite
_publ_section_title                'Das quinaere Fluorid Na Ca Cd Y F8'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie'
 1953 271 17 28 ZAACAB
_publ_author_name                  'Hund, F.;Lieck, K.'
_cell_length_a                     5.462(3)
_cell_length_b                     5.462(3)
_cell_length_c                     5.462(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       162.95
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m -3 m'
_symmetry_Int_Tables_number        225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z, y, -x'
  2	'y, x, -z'
  3	'x, z, -y'
  4	'z, x, -y'
  5	'y, z, -x'
  6	'x, y, -z'
  7	'z, -y, x'
  8	'y, -x, z'
  9	'x, -z, y'
 10	'z, -x, y'
 11	'y, -z, x'
 12	'x, -y, z'
 13	'-z, y, x'
 14	'-y, x, z'
 15	'-x, z, y'
 16	'-z, x, y'
 17	'-y, z, x'
 18	'-x, y, z'
 19	'-z, -y, -x'
 20	'-y, -x, -z'
 21	'-x, -z, -y'
 22	'-z, -x, -y'
 23	'-y, -z, -x'
 24	'-x, -y, -z'
 25	'-z, -y, x'
 26	'-y, -x, z'
 27	'-x, -z, y'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'-z, y, -x'
 32	'-y, x, -z'
 33	'-x, z, -y'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'z, -y, -x'
 38	'y, -x, -z'
 39	'x, -z, -y'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'z, y, x'
 44	'y, x, z'
 45	'x, z, y'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
 49	'z, y+1/2, -x+1/2'
 50	'z+1/2, y, -x+1/2'
 51	'z+1/2, y+1/2, -x'
 52	'y, x+1/2, -z+1/2'
 53	'y+1/2, x, -z+1/2'
 54	'y+1/2, x+1/2, -z'
 55	'x, z+1/2, -y+1/2'
 56	'x+1/2, z, -y+1/2'
 57	'x+1/2, z+1/2, -y'
 58	'z, x+1/2, -y+1/2'
 59	'z+1/2, x, -y+1/2'
 60	'z+1/2, x+1/2, -y'
 61	'y, z+1/2, -x+1/2'
 62	'y+1/2, z, -x+1/2'
 63	'y+1/2, z+1/2, -x'
 64	'x, y+1/2, -z+1/2'
 65	'x+1/2, y, -z+1/2'
 66	'x+1/2, y+1/2, -z'
 67	'z, -y+1/2, x+1/2'
 68	'z+1/2, -y, x+1/2'
 69	'z+1/2, -y+1/2, x'
 70	'y, -x+1/2, z+1/2'
 71	'y+1/2, -x, z+1/2'
 72	'y+1/2, -x+1/2, z'
 73	'x, -z+1/2, y+1/2'
 74	'x+1/2, -z, y+1/2'
 75	'x+1/2, -z+1/2, y'
 76	'z, -x+1/2, y+1/2'
 77	'z+1/2, -x, y+1/2'
 78	'z+1/2, -x+1/2, y'
 79	'y, -z+1/2, x+1/2'
 80	'y+1/2, -z, x+1/2'
 81	'y+1/2, -z+1/2, x'
 82	'x, -y+1/2, z+1/2'
 83	'x+1/2, -y, z+1/2'
 84	'x+1/2, -y+1/2, z'
 85	'-z, y+1/2, x+1/2'
 86	'-z+1/2, y, x+1/2'
 87	'-z+1/2, y+1/2, x'
 88	'-y, x+1/2, z+1/2'
 89	'-y+1/2, x, z+1/2'
 90	'-y+1/2, x+1/2, z'
 91	'-x, z+1/2, y+1/2'
 92	'-x+1/2, z, y+1/2'
 93	'-x+1/2, z+1/2, y'
 94	'-z, x+1/2, y+1/2'
 95	'-z+1/2, x, y+1/2'
 96	'-z+1/2, x+1/2, y'
 97	'-y, z+1/2, x+1/2'
 98	'-y+1/2, z, x+1/2'
 99	'-y+1/2, z+1/2, x'
100	'-x, y+1/2, z+1/2'
101	'-x+1/2, y, z+1/2'
102	'-x+1/2, y+1/2, z'
103	'-z, -y+1/2, -x+1/2'
104	'-z+1/2, -y, -x+1/2'
105	'-z+1/2, -y+1/2, -x'
106	'-y, -x+1/2, -z+1/2'
107	'-y+1/2, -x, -z+1/2'
108	'-y+1/2, -x+1/2, -z'
109	'-x, -z+1/2, -y+1/2'
110	'-x+1/2, -z, -y+1/2'
111	'-x+1/2, -z+1/2, -y'
112	'-z, -x+1/2, -y+1/2'
113	'-z+1/2, -x, -y+1/2'
114	'-z+1/2, -x+1/2, -y'
115	'-y, -z+1/2, -x+1/2'
116	'-y+1/2, -z, -x+1/2'
117	'-y+1/2, -z+1/2, -x'
118	'-x, -y+1/2, -z+1/2'
119	'-x+1/2, -y, -z+1/2'
120	'-x+1/2, -y+1/2, -z'
121	'-z, -y+1/2, x+1/2'
122	'-z+1/2, -y, x+1/2'
123	'-z+1/2, -y+1/2, x'
124	'-y, -x+1/2, z+1/2'
125	'-y+1/2, -x, z+1/2'
126	'-y+1/2, -x+1/2, z'
127	'-x, -z+1/2, y+1/2'
128	'-x+1/2, -z, y+1/2'
129	'-x+1/2, -z+1/2, y'
130	'-z, -x+1/2, y+1/2'
131	'-z+1/2, -x, y+1/2'
132	'-z+1/2, -x+1/2, y'
133	'-y, -z+1/2, x+1/2'
134	'-y+1/2, -z, x+1/2'
135	'-y+1/2, -z+1/2, x'
136	'-x, -y+1/2, z+1/2'
137	'-x+1/2, -y, z+1/2'
138	'-x+1/2, -y+1/2, z'
139	'-z, y+1/2, -x+1/2'
140	'-z+1/2, y, -x+1/2'
141	'-z+1/2, y+1/2, -x'
142	'-y, x+1/2, -z+1/2'
143	'-y+1/2, x, -z+1/2'
144	'-y+1/2, x+1/2, -z'
145	'-x, z+1/2, -y+1/2'
146	'-x+1/2, z, -y+1/2'
147	'-x+1/2, z+1/2, -y'
148	'-z, x+1/2, -y+1/2'
149	'-z+1/2, x, -y+1/2'
150	'-z+1/2, x+1/2, -y'
151	'-y, z+1/2, -x+1/2'
152	'-y+1/2, z, -x+1/2'
153	'-y+1/2, z+1/2, -x'
154	'-x, y+1/2, -z+1/2'
155	'-x+1/2, y, -z+1/2'
156	'-x+1/2, y+1/2, -z'
157	'z, -y+1/2, -x+1/2'
158	'z+1/2, -y, -x+1/2'
159	'z+1/2, -y+1/2, -x'
160	'y, -x+1/2, -z+1/2'
161	'y+1/2, -x, -z+1/2'
162	'y+1/2, -x+1/2, -z'
163	'x, -z+1/2, -y+1/2'
164	'x+1/2, -z, -y+1/2'
165	'x+1/2, -z+1/2, -y'
166	'z, -x+1/2, -y+1/2'
167	'z+1/2, -x, -y+1/2'
168	'z+1/2, -x+1/2, -y'
169	'y, -z+1/2, -x+1/2'
170	'y+1/2, -z, -x+1/2'
171	'y+1/2, -z+1/2, -x'
172	'x, -y+1/2, -z+1/2'
173	'x+1/2, -y, -z+1/2'
174	'x+1/2, -y+1/2, -z'
175	'z, y+1/2, x+1/2'
176	'z+1/2, y, x+1/2'
177	'z+1/2, y+1/2, x'
178	'y, x+1/2, z+1/2'
179	'y+1/2, x, z+1/2'
180	'y+1/2, x+1/2, z'
181	'x, z+1/2, y+1/2'
182	'x+1/2, z, y+1/2'
183	'x+1/2, z+1/2, y'
184	'z, x+1/2, y+1/2'
185	'z+1/2, x, y+1/2'
186	'z+1/2, x+1/2, y'
187	'y, z+1/2, x+1/2'
188	'y+1/2, z, x+1/2'
189	'y+1/2, z+1/2, x'
190	'x, y+1/2, z+1/2'
191	'x+1/2, y, z+1/2'
192	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+	2
F1-	-1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Ca1 Ca2+ 4 a 0 0 0 1. 0 
F1 F1- 8 c 0.25 0.25 0.25 1. 0 

#=======================================

data_Przyklad_03
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                155670
_audit_creation_date               2007/08/01
_chemical_name_systematic          'Aluminium Chloride'
_chemical_formula_structural       'Al Cl3'
_chemical_formula_sum              'Al1 Cl3'
_publ_section_title                'Zur Struktur Al Cl3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie'
 1930 193 270 276 ZAACAB
_publ_author_name                  'Laschkarew, W.E.'
_cell_length_a                     3.475(10)
_cell_length_b                     3.475(10)
_cell_length_c                     8.51(5)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       89
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z'
  2	'-x, -x+y, -z'
  3	'y, x, -z'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'-x+y, y, z'
  8	'x, x-y, z'
  9	'-y, -x, z'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+	3
Cl1-	-1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Al1 Al3+ 1 b 0 0 0.5 1. 0 
Cl1 Cl1- 1 a 0 0 0 1. 0 
Cl2 Cl1- 2 d 0.3333 0.6667 0.3333 1. 0 

#=======================================

data_Przyklad_04
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                154318
_audit_creation_date               2007/04/01
_audit_update_record               2012/02/01
_chemical_name_systematic          'Phosphorus (4) - Gamma'
_chemical_formula_structural       P4
_chemical_formula_sum              P4
_publ_section_title
;
The crystal structure of gamma-P4, a low temperature modification of 
white phosphorus
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie (149,1979-)' 2005 220 259 264 ZEKRDZ
_publ_author_name
;
Okudera, H.;Dinnebier, R.E.;Simon, A.
;
_cell_length_a                     9.1709(5)
_cell_length_b                     8.3385(5)
_cell_length_c                     5.4336(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.311(3)
_cell_angle_gamma                  90.
_cell_volume                       415.51
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_refine_ls_R_factor_all            0.038
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x, y, -z'
  2	'-x, -y, -z'
  3	'x, -y, z'
  4	'x, y, z'
  5	'-x+1/2, y+1/2, -z'
  6	'-x+1/2, -y+1/2, -z'
  7	'x+1/2, -y+1/2, z'
  8	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
P0+	0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
P1 P0+ 4 i 0.1521(4) 0 0.7613(10) 1. 0 
P2 P0+ 4 i 0.2861(6) 0 0.4331(5) 1. 0 
P3 P0+ 8 j 0.3568(4) 0.1302 0.7580(6) 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 P0+ 0.054(2) 0.057(2) 0.036(1) 0.000 0.015(2) 0.000
P2 P0+ 0.054(2) 0.057(2) 0.036(1) 0.000 0.015(2) 0.000
P3 P0+ 0.054(2) 0.057(2) 0.036(1) 0.000 0.015(2) 0.000

#=======================================

data_Przyklad_05
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                27261
_audit_creation_date               1980/01/01
_audit_update_record               2010/02/01
_chemical_name_systematic          'Sulfur (8)- Alpha'
_chemical_formula_structural       S8
_chemical_formula_sum              S8
_chemical_name_mineral             Sulphur
_publ_section_title
;
Constrained refinement of orthorhombic sulphur
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1972 28 3605 3609 ACBCAR
_publ_author_name                  'Pawley, G.S.;Rinaldi, R.P.'
_cell_length_a                     10.437(10)
_cell_length_b                     12.845(10)
_cell_length_c                     24.369(10)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       3266.99
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'F d d d Z'
_symmetry_Int_Tables_number        70
_refine_ls_R_factor_all            0.126
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+3/4, y+3/4, -z'
  2	'x+3/4, -y, z+3/4'
  3	'-x, y+3/4, z+3/4'
  4	'-x, -y, -z'
  5	'-x+1/4, -y+1/4, z'
  6	'-x+1/4, y, -z+1/4'
  7	'x, -y+1/4, -z+1/4'
  8	'x, y, z'
  9	'x+3/4, y+1/4, -z+1/2'
 10	'x+1/4, y+3/4, -z+1/2'
 11	'x+1/4, y+1/4, -z'
 12	'x+3/4, -y+1/2, z+1/4'
 13	'x+1/4, -y, z+1/4'
 14	'x+1/4, -y+1/2, z+3/4'
 15	'-x, y+1/4, z+1/4'
 16	'-x+1/2, y+3/4, z+1/4'
 17	'-x+1/2, y+1/4, z+3/4'
 18	'-x, -y+1/2, -z+1/2'
 19	'-x+1/2, -y, -z+1/2'
 20	'-x+1/2, -y+1/2, -z'
 21	'-x+1/4, -y+3/4, z+1/2'
 22	'-x+3/4, -y+1/4, z+1/2'
 23	'-x+3/4, -y+3/4, z'
 24	'-x+1/4, y+1/2, -z+3/4'
 25	'-x+3/4, y, -z+3/4'
 26	'-x+3/4, y+1/2, -z+1/4'
 27	'x, -y+3/4, -z+3/4'
 28	'x+1/2, -y+1/4, -z+3/4'
 29	'x+1/2, -y+3/4, -z+1/4'
 30	'x, y+1/2, z+1/2'
 31	'x+1/2, y, z+1/2'
 32	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0+	0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
S1 S0+ 32 h 0.8561 0.9528 -.0485 1. 0 
S2 S0+ 32 h 0.7848 0.0305 0.0763 1. 0 
S3 S0+ 32 h 0.7073 0.98 0.0041 1. 0 
S4 S0+ 32 h 0.7858 0.908 0.1296 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 S0+ 0.063 0.044 0.035 0.003 0.006 0.009
S2 S0+ 0.059 0.043 0.047 0.003 0.003 -0.011
S3 S0+ 0.046 0.056 0.043 0.011 -0.005 0.002
S4 S0+ 0.037 0.07 0.033 -0.003 0.007 0

#=======================================

data_Przyklad_06
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1108733'
_database_code_CSD               BENZAC01
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0567740880007030 1980
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2016-05-18 downloaded from the CCDC.
;
_database_code_NBS               502908
_chemical_formula_moiety         'C7 H6 O2'
_chemical_name_systematic        'Benzoic acid'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.31
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.038
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   5.510(5)
_cell_length_b                   5.157(6)
_cell_length_c                   21.973(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.41(8)
_cell_angle_gamma                90
_cell_volume                     619.15
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.22130 0.23720 0.01320
O2 O -0.09080 0.14100 0.06470
C1 C 0.10010 0.27130 0.05760
C2 C 0.18160 0.47400 0.10370
C3 C 0.38490 0.62650 0.09700
C4 C 0.45960 0.81820 0.14060
C5 C 0.33170 0.85340 0.19020
C6 C 0.12990 0.70240 0.19650
C7 C 0.05330 0.51330 0.15340
H1 H 0.47300 0.59900 0.06100
H2 H 0.60600 0.92400 0.13600
H3 H 0.38200 0.99100 0.22100
H4 H 0.04100 0.73000 0.23200
H5 H -0.09100 0.40500 0.15800
H6 H -0.13600 0.01300 0.03800

#=======================================

data_Przyklad_07
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1150324'
_database_code_CSD               ETANOL
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0567740876002653 1976
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2016-05-18 downloaded from the CCDC.
;
_database_code_NBS               511589
_chemical_formula_moiety         'C2 H6 O1'
_chemical_name_systematic        Ethanol
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      87
_exptl_crystal_density_diffrn    1.025
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.028
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_Int_Tables_number      7
_space_group_name_Hall           'P -2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
_cell_length_a                   5.377(4)
_cell_length_b                   6.882(5)
_cell_length_c                   8.255(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.2(1)
_cell_angle_gamma                90
_cell_volume                     298.573
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.00850 0.29870 0.14620
C4 C 0.21060 0.27710 0.04480
H1 H -0.04300 0.04400 0.17900
H8 H 0.02000 0.40400 0.21700
H9 H -0.16400 0.31500 0.06300
H10 H 0.17500 0.15900 -0.03900
H11 H 0.37900 0.24700 0.12100
H12 H 0.23500 0.39000 -0.01800
O1 O 0.00000 0.13490 0.25000
C2 C -0.39590 0.23130 -0.47830
C3 C -0.46650 0.25340 -0.31310
H2 H -0.10100 0.16600 -0.54100
H3 H -0.50200 0.14300 -0.55300
H4 H -0.42800 0.34200 -0.55300
H5 H -0.37000 0.35600 -0.25400
H6 H -0.44200 0.13100 -0.24300
H7 H -0.63900 0.28100 -0.32200
O2 O -0.13300 0.17850 -0.45250

#=======================================

data_Przyklad_08

_chemical_name_systematic        
; 
Ethanoic acid
;
_chemical_name_common            'Acetic acid'
_chemical_formula_moiety         'C2 H4 O2'
_chemical_formula_sum            'C2 H4 O2'

_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_melting_point          289.75

_chemical_formula_weight         60.05

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.151(3)
_cell_length_b                   3.923(1)
_cell_length_c                   5.762(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     297.27(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    40(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10
_cell_measurement_theta_max      12.5




_exptl_crystal_description       cylindrical
_exptl_crystal_colour            colourless
_exptl_crystal_size_rad          0.15
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             128
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
; 
The crystallization was performed on the diffractometer at a temperature
of 285 K with a miniature zone melting procedure with focussed infrared
light, according to Brodalla et al. (1985). 
;

_diffrn_ambient_temperature      40(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       Wyckoff
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <3
_diffrn_reflns_number            649
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_reduction_process ?
_diffrn_measured_fraction_theta_max ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_full ?

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 2

_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;
_reflns_number_total             649
_reflns_number_gt                620
_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w = 1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.0047P] where P = (Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         649
_refine_ls_number_parameters     53
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.067

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'P3-VMS (Siemens 1987)'
_computing_cell_refinement       P3-VMS
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37352(7) 0.8885(2) 0.00000(19) 0.0209(3) Uani 1 d . . .
H1 H 0.323(2) 0.941(6) -0.079(5) 0.043(7) Uiso 1 d . . .
O2 O 0.24694(7) 0.6109(2) 0.1702(2) 0.0204(3) Uani 1 d . . .
C1 C 0.33529(9) 0.7020(3) 0.1697(2) 0.0160(3) Uani 1 d . . .
C2 C 0.41068(10) 0.6160(3) 0.3537(2) 0.0190(3) Uani 1 d . . .
H2A H 0.377(2) 0.503(8) 0.482(6) 0.045(6) Uiso 1 d . . .
H2B H 0.465(2) 0.502(8) 0.298(6) 0.058(7) Uiso 1 d . . .
H2C H 0.4420(19) 0.823(5) 0.421(4) 0.038(6) Uiso 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0185(4) 0.0283(5) 0.0160(5) 0.0090(4) 0.0004(4) -0.0010(4)
O2 0.0205(5) 0.0272(5) 0.0137(5) 0.0044(6) -0.0018(4) -0.0029(3)
C1 0.0209(5) 0.0162(5) 0.0109(5) 0.0016(6) 0.0006(5) 0.0012(4)
C2 0.0195(5) 0.0233(6) 0.0142(6) 0.0033(5) -0.0032(6) 0.0000(5)

_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3208(16) . ?
O1 H1 0.83(3) . ?
O2 C1 1.2156(16) . ?
C1 C2 1.4903(18) . ?
C2 H2A 0.97(3) . ?
C2 H2B 0.91(3) . ?
C2 H2C 0.99(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 104(2) . . ?
O2 C1 O1 121.90(13) . . ?
O2 C1 C2 124.59(12) . . ?
O1 C1 C2 113.51(11) . . ?
C1 C2 H2A 109.8(17) . . ?
C1 C2 H2B 113(2) . . ?
H2A C2 H2B 114(3) . . ?
C1 C2 H2C 111.7(13) . . ?
H2A C2 H2C 106(2) . . ?
H2B C2 H2C 102(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
H1 O1 C1 C2 -172.2(18) . . . . ?
H1 O1 C1 O2 8.2(19) . . . . ?

#=======================================

data_Przyklad_09
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                61365
_audit_creation_date               1988/02/22
_audit_update_record               2012/02/01
_chemical_name_systematic          'Boric Acid'
_chemical_formula_structural       'B (O H)3'
_chemical_formula_sum              'H3 B1 O3'
_chemical_name_mineral             Sassolite
_publ_section_title
;
Electron density of orthoboric acid determined by X-ray diffraction 
at 105 K and ab initio calculations
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica C (39,1983-)' 1986 42 545 552 ACSCEE
_publ_author_name                  'Gajhede, M.;Larsen, S.;Rettrup, S.'
_cell_length_a                     7.0187(14)
_cell_length_b                     7.035(2)
_cell_length_c                     6.5472(12)
_cell_angle_alpha                  92.49(12)
_cell_angle_beta                   101.46(2)
_cell_angle_gamma                  119.76(2)
_cell_volume                       271.18
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_refine_ls_R_factor_all            0.023
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x, -y, -z'
  2	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+	3
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
B1 B3+ 2 i 0.64844(6) 0.42648(6) 0.26038(6) 1. 0 0 
B2 B3+ 2 i 0.30894(6) 0.75823(6) 0.23940(5) 1. 0 0 
O1 O2- 2 i 0.42559(3) 0.30116(4) 0.26361(4) 1. 1 0 
O2 O2- 2 i 0.77245(4) 0.32657(4) 0.25137(4) 1. 1 0 
O3 O2- 2 i 0.74654(4) 0.65032(4) 0.26327(4) 1. 1 0 
O4 O2- 2 i 0.53531(4) 0.88530(4) 0.24873(4) 1. 1 0 
O5 O2- 2 i 0.21313(4) 0.53531(4) 0.24336(4) 1. 1 0 
O6 O2- 2 i 0.17974(4) 0.85407(4) 0.22874(4) 1. 1 0 
H1 H1+ 2 i 0.3606 0.3931 0.2662 1. 0 0.013(4) 
H2 H1+ 2 i 0.6848 0.1714 0.2582 1. 0 0.009(3) 
H3 H1+ 2 i 0.9012 0.7201 0.2542 1. 0 0.016(3) 
H4 H1+ 2 i 0.6106 0.8022 0.2631 1. 0 0.007(3) 
H5 H1+ 2 i 0.058 0.463 0.2513 1. 0 0.019(4) 
H6 H1+ 2 i 0.2619 1.013 0.2362 1. 0 0.018(3) 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
B1 B3+ 0.0087(1) 0.0079(1) 0.0156(2) 0.0050(1) 0.0048(1) 0.0034(1)
B2 B3+ 0.0078(1) 0.0074(1) 0.0155(2) 0.0041(1) 0.0034(1) 0.0023(1)
O1 O2- 0.0083(1) 0.0094(1) 0.0223(1) 0.0050(1) 0.0058(1) 0.0041(1)
O2 O2- 0.0093(1) 0.0080(1) 0.0209(1) 0.0053(1) 0.0059(1) 0.0032(1)
O3 O2- 0.0111(1) 0.0079(1) 0.0264(1) 0.0056(1) 0.0085(1) 0.0057(1)
O4 O2- 0.0076(1) 0.0083(1) 0.0223(1) 0.0040(1) 0.0046(1) 0.0035(1)
O5 O2- 0.0089(1) 0.0073(1) 0.0211(1) 0.0041(1) 0.0053(1) 0.0036(1)
O6 O2- 0.0096(1) 0.0088(1) 0.0242(1) 0.0058(1) 0.0058(1) 0.0034(1)

#=======================================

data_Przyklad_10
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                95411
_audit_creation_date               2003/10/01
_chemical_name_systematic          'Sulfuric Acid - Lt'
_chemical_formula_structural       'H2 (S O4)'
_chemical_formula_sum              'H2 O4 S1'
_publ_section_title
;
Comparison of the high-pressure and low-temperature structures of 
sulfuric acid
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the Chemical Society, Dalton Transactions (2001-)'
 2002 2002 1867 1871 JCSDAA
_publ_author_name
;
Allan, D.R.;Clark, S.J.;Dawson, A.;McGregor, P.;Parsons, S.
;
_cell_length_a                     8.087
_cell_length_b                     5.007
_cell_length_c                     8.899
_cell_angle_alpha                  90
_cell_angle_beta                   110.47
_cell_angle_gamma                  90
_cell_volume                       337.58
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, -y, z+1/2'
  2	'-x, -y, -z'
  3	'-x, y, -z+1/2'
  4	'x, y, z'
  5	'x+1/2, -y+1/2, z+1/2'
  6	'-x+1/2, -y+1/2, -z'
  7	'-x+1/2, y+1/2, -z+1/2'
  8	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
S6+	6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
S1 S6+ 4 e 0 0.0761 0.250 1. 0 
O1 O2- 8 f 0.8416 -0.0664 0.1744 1. 0 
O2 O2- 8 f 0.0212 0.2661 0.1203 1. 0 
H1 H1+ 8 f 0.1444 0.3411 0.1461 1. 0 

#=======================================

data_Przyklad_11
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1303177'
_database_code_CSD               YILLAG
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/0022-2860(94)08307-X 1994
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2016-05-19 downloaded from the CCDC.
;
_database_code_NBS               646277
_chemical_formula_moiety         'C3 H6 O3'
_chemical_name_systematic        'L-(+)-Lactic acid'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.385
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.03
_refine_ls_wR_factor_gt          0.03
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   5.4896(3)
_cell_length_b                   8.4221(3)
_cell_length_c                   9.3453(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     432.07
_exptl_crystal_colour            colorless
_cell_formula_units_Z            4
_chemical_properties_physical    'very hygroscopic'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.6162(2) 0.4279(1) 0.2898(1)
O2 O 0.8700(2) 0.5956(1) 0.1804(1)
O3 O 0.5535(2) 0.6620(1) -0.02253(9)
C1 C 0.6735(2) 0.5318(1) 0.1895(1)
C2 C 0.4615(2) 0.5635(1) 0.0891(1)
C3 C 0.3492(3) 0.4116(2) 0.0307(2)
H1 H 0.727(4) 0.411(2) 0.342(2)
H2 H 0.341(3) 0.620(2) 0.144(2)
H3 H 0.451(4) 0.727(2) -0.046(2)
H4 H 0.279(3) 0.352(2) 0.116(2)
H5 H 0.218(3) 0.441(2) -0.032(2)
H6 H 0.470(3) 0.352(2) -0.024(2)

#=======================================

data_Zadanie_01
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   5.0855(3)
_cell_length_b                   11.8018(8)
_cell_length_c                   5.4600(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.9730(10)
_cell_angle_gamma                90.00
_cell_volume                     303.895
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.69761(15) 0.09378(6) 0.26363(14)
O2 O 1.15466(15) 0.14227(7) 0.39332(15)
N1 N 0.70414(18) 0.08855(8) 0.75945(17)
H1A H 0.5364 0.1176 0.6476
H1B H 0.7205 0.1000 0.9293
H1C H 0.7098 0.0129 0.7293
C1 C 0.9300(2) 0.12501(8) 0.43382(19)
C2 C 0.9416(2) 0.14578(9) 0.71398(19)
H2A H 1.1240 0.1172 0.8427
H2B H 0.9325 0.2283 0.7430

#==============================================================================

data_Zadanie_02
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   6.1260(10)
_cell_length_b                   9.5730(10)
_cell_length_c                   11.2430(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.23(2)
_cell_angle_gamma                90.00
_cell_volume                     575.381
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.67530(5) 0.20777(3) 0.33409(3)
Cl2 Cl 0.15067(5) 0.27781(3) 0.20562(3)
Cl3 Cl 0.33109(8) 0.08824(3) 0.07213(4)
O1 O 0.23841(13) 0.39734(8) -0.00685(7)
O2 O 0.65320(13) 0.40803(8) 0.13902(8)
C1 C 0.44580(16) 0.35958(9) 0.10041(9)
C2 C 0.40326(17) 0.23771(10) 0.17783(9)
H1 H 0.276(4) 0.450(2) -0.046(2)

#==============================================================================

data_Zadanie_03
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 1 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
_cell_length_a                   6.050(1)
_cell_length_b                   8.925(2)
_cell_length_c                   14.594(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.36(2)
_cell_volume                     788.006
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.8467(3) 0.5161(2) 0.2500
C1 C 0.8848(4) 0.4102(3) 0.1834(2)
C4 C 1.0825(5) 0.4048(3) 0.1366(2)
C7 C 1.1130(6) 0.2959(4) 0.0698(2)
C10 C 0.9429(7) 0.1936(4) 0.0504(2)
C13 C 0.7460(6) 0.2018(3) 0.0967(2)
C16 C 0.7131(5) 0.3101(3) 0.1636(2)
H1 H 0.9665(50) 0.5570(34) 0.2581(26)
H4 H 1.2010(63) 0.4695(46) 0.1472(35)
H7 H 1.2568(75) 0.3008(61) 0.0403(40)
H10 H 0.9776(90) 0.1242(53) -0.0019(34)
H13 H 0.6226(81) 0.1477(47) 0.0860(40)
H16 H 0.5606(51) 0.3176(45) 0.1985(34)
O2 O 0.5509(3) 0.4999(2) 0.3849(2)
C2 C 0.5886(4) 0.3961(3) 0.4526(2)
C5 C 0.7887(4) 0.3190(3) 0.4567(2)
C8 C 0.8198(6) 0.2127(3) 0.5249(3)
C11 C 0.6561(7) 0.1848(4) 0.5885(2)
C14 C 0.4595(7) 0.2640(4) 0.5845(2)
C17 C 0.4254(5) 0.3706(3) 0.5170(2)
H2 H 0.6757(44) 0.5123(32) 0.3514(23)
H5 H 0.9132(62) 0.3376(44) 0.4183(34)
H8 H 0.9579(72) 0.1767(50) 0.5280(38)
H11 H 0.6625(90) 0.1095(56) 0.6383(35)
H14 H 0.3263(90) 0.2578(63) 0.6227(38)
H17 H 0.3031(63) 0.4194(49) 0.5128(31)
O3 O 0.1932(3) 0.6505(2) 0.3265(2)
C3 C 0.2217(4) 0.8023(2) 0.3261(2)
C6 C 0.0468(4) 0.8900(3) 0.2954(2)
C9 C 0.0694(4) 1.0450(3) 0.2937(2)
C12 C 0.2624(5) 1.1125(3) 0.3233(2)
C15 C 0.4367(4) 1.0241(3) 0.3540(2)
C18 C 0.4182(4) 0.8698(3) 0.3556(2)
H3 H 0.2998(59) 0.6239(36) 0.3444(24)
H6 H -0.0950(52) 0.8444(41) 0.2809(31)
H9 H -0.0488(61) 1.1008(42) 0.2633(34)
H12 H 0.2875(70) 1.2289(38) 0.3241(28)
H15 H 0.5691(56) 1.0658(42) 0.3727(41)
H18 H 0.5407(53) 0.8116(38) 0.3754(32)

#==============================================================================

data_Zadanie_04
#©2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                84461
_audit_creation_date               1999/01/19
_chemical_name_systematic          Ammonia
_chemical_formula_structural       'N H3'
_chemical_formula_sum              'H3 N1'
_publ_section_title
;
Single-crystal structure and electron density distribution of ammonia 
at 160 K on the basis of X-ray diffraction data
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physical Chemistry' 1997 101 5794 5799 JPCHAX
_publ_author_name
;
Boese, R.;Niederpruem, N.;Blaeser, D.;Maulitz, A.H.;Antipin, 
M.Yu.;Mallinson, P.R.
;
_cell_length_a                     5.1305(8)
_cell_length_b                     5.1305(8)
_cell_length_c                     5.1305(8)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       135.05
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_Int_Tables_number        198
_refine_ls_R_factor_all            0.012
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-z+1/2, -x, y+1/2'
  2	'-y+1/2, -z, x+1/2'
  3	'-x+1/2, -y, z+1/2'
  4	'-z, x+1/2, -y+1/2'
  5	'-y, z+1/2, -x+1/2'
  6	'-x, y+1/2, -z+1/2'
  7	'z+1/2, -x+1/2, -y'
  8	'y+1/2, -z+1/2, -x'
  9	'x+1/2, -y+1/2, -z'
 10	'z, x, y'
 11	'y, z, x'
 12	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
N3-	-3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
N1 N3- 4 a 0.2103(1) 0.2103(1) 0.2103(1) 1. 0 0 
H1 H1+ 12 b 0.3722 0.2627 0.1113 1. 0 0.053 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 N3- 0.0372(2) 0.0372(2) 0.0372(2) -.0009(1) -.0009(1) -.0009(1)
#End of data_84461-ICSD