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‎tests/analysis/pd_entries_test.csv‎

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‎tests/analysis/reaction_entries_test.csv‎

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‎tests/files/Cu7Te5.cif‎

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##############################################################################
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# #
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# Cu-Te # Cu1.4Te ht1 # 2040845 #
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# #
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##############################################################################
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# #
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# Pearson's Crystal Data #
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# Crystal Structure Database for Inorganic Compounds (on DVD) #
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# Release 2017/18 #
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# Editors: Pierre Villars and Karin Cenzual #
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# #
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# Copyright (c) ASM International & Material Phases Data System (MPDS), #
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# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 #
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# All rights reserved. Version 2017.08 #
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# #
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# This copy of Pearson's Crystal Data is licensed to: #
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# University of Alberta, Chemistry Department, 1-5 Installations License #
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# #
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##############################################################################
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data_2040845
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_audit_creation_date 2018-09-07
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_audit_creation_method
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;
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Pearson's Crystal Data browser
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;
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#_database_code_PCD 2040845
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# Entry summary
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_chemical_formula_structural 'Cu~1.4~ Te'
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_chemical_formula_sum 'Cu1.40 Te'
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_chemical_name_mineral rickardite
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_chemical_compound_source synthetic
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_chemical_name_structure_type Cu~2~Sb,tP6,129
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_chemical_formula_weight 216.6
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# Bibliographic data
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_publ_section_title
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'Crystal structure of rickardite, Cu~4-x~Te~2~'
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_journal_coden_ASTM AMMIAY
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_journal_name_full 'Am. Mineral.'
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_journal_year 1949
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_journal_volume 34
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_journal_page_first 441
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_journal_page_last 451
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_journal_language English
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loop_
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_publ_author_name
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_publ_author_address
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'Forman S.A.'
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;
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Toronto University
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Toronto
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Canada
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;
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'Peacock M.A.'
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;
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Toronto University
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Toronto
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Canada
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;
64-
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# Standardized crystallographic data
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_cell_length_a 3.98
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_cell_length_b 3.98
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_cell_length_c 6.12
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_cell_angle_alpha 90
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_cell_angle_beta 90
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_cell_angle_gamma 90
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_cell_volume 96.94
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_cell_formula_units_Z 2
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_space_group_IT_number 129
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_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)'
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loop_
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_space_group_symop_id
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_space_group_symop_operation_xyz
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1 'x, y, z'
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2 '1/2-x, 1/2-y, z'
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3 '1/2-x, y, z'
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4 '-x, -y, -z'
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5 '-x, 1/2+y, -z'
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6 '1/2-y, 1/2-x, z'
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7 '1/2-y, x, z'
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8 '-y, -x, -z'
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9 '-y, 1/2+x, -z'
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10 '1/2+x, -y, -z'
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11 '1/2+x, 1/2+y, -z'
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12 'x, 1/2-y, z'
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13 '1/2+y, -x, -z'
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14 '1/2+y, 1/2+x, -z'
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15 'y, 1/2-x, z'
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16 'y, x, z'
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loop_
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_atom_type_symbol
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Cu
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Te
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loop_
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_atom_site_label
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_atom_site_type_symbol
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_atom_site_symmetry_multiplicity
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_atom_site_Wyckoff_symbol
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Cu2 Cu 2 c 0.25 0.25 0.27 0.4
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Te Te 2 c 0.25 0.25 0.715 1
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Cu1 Cu 2 a 0.75 0.25 0 1
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113-
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_exptl_crystal_colour 'purple red'
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_exptl_crystal_density_meas ?
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_exptl_crystal_density_diffrn 7.42
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_cell_measurement_temperature ?
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_cell_measurement_radiation 'X-rays, Cu Ka1'
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_cell_measurement_wavelength 1.5405
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_pd_proc_wavelength 1.5405
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_cell_measurement_reflns_used ?
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_diffrn_ambient_temperature ?
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_diffrn_measurement_device film
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_diffrn_measurement_device_type ?
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_diffrn_radiation_type 'X-rays, Cu Ka1'
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_diffrn_radiation_wavelength 1.5405
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_diffrn_reflns_number ?
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_exptl_absorpt_coefficient_mu ?
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_exptl_absorpt_correction_type ?
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_computing_structure_solution 'starting values from the literature'
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_refine_ls_number_parameters ?
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_refine_ls_number_reflns ?
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_refine_ls_R_factor_gt ?
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_refine_ls_wR_factor_gt ?
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_pd_proc_ls_proof_R_factor ?
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_pd_proc_ls_proof_wR_factor ?
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_refine_ls_R_I_factor ?
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# End of data set 2040845
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1+
##############################################################################
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# #
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# Cu-Te # Cu1.4Te ht1 # 2040845 #
4+
# #
5+
##############################################################################
6+
# #
7+
# Pearson's Crystal Data #
8+
# Crystal Structure Database for Inorganic Compounds (on DVD) #
9+
# Release 2017/18 #
10+
# Editors: Pierre Villars and Karin Cenzual #
11+
# #
12+
# Copyright (c) ASM International & Material Phases Data System (MPDS), #
13+
# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 #
14+
# All rights reserved. Version 2017.08 #
15+
# #
16+
# This copy of Pearson's Crystal Data is licensed to: #
17+
# University of Alberta, Chemistry Department, 1-5 Installations License #
18+
# #
19+
##############################################################################
20+
21+
data_2040845
22+
_audit_creation_date 2018-09-07
23+
_audit_creation_method
24+
;
25+
Pearson's Crystal Data browser
26+
;
27+
#_database_code_PCD 2040845
28+
29+
# Entry summary
30+
31+
_chemical_formula_structural 'Cu~1.4~ Te'
32+
_chemical_formula_sum 'Cu1.40 Te'
33+
_chemical_name_mineral rickardite
34+
_chemical_compound_source synthetic
35+
_chemical_name_structure_type Cu~2~Sb,tP6,129
36+
_chemical_formula_weight 216.6
37+
38+
# Bibliographic data
39+
40+
_publ_section_title
41+
'Crystal structure of rickardite, Cu~4-x~Te~2~'
42+
_journal_coden_ASTM AMMIAY
43+
_journal_name_full 'Am. Mineral.'
44+
_journal_year 1949
45+
_journal_volume 34
46+
_journal_page_first 441
47+
_journal_page_last 451
48+
_journal_language English
49+
loop_
50+
_publ_author_name
51+
_publ_author_address
52+
'Forman S.A.'
53+
;
54+
Toronto University
55+
Toronto
56+
Canada
57+
;
58+
'Peacock M.A.'
59+
;
60+
Toronto University
61+
Toronto
62+
Canada
63+
;
64+
65+
# Standardized crystallographic data
66+
67+
_cell_length_a 3.98
68+
_cell_length_b 3.98
69+
_cell_length_c 6.12
70+
_cell_angle_alpha 90
71+
_cell_angle_beta 90
72+
_cell_angle_gamma 90
73+
_cell_volume 96.94
74+
_cell_formula_units_Z 2
75+
_space_group_IT_number 129
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_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)'
77+
loop_
78+
_space_group_symop_id
79+
_space_group_symop_operation_xyz
80+
1 'x, y, z'
81+
2 '1/2-x, 1/2-y, z'
82+
3 '1/2-x, y, z'
83+
4 '-x, -y, -z'
84+
5 '-x, 1/2+y, -z'
85+
6 '1/2-y, 1/2-x, z'
86+
7 '1/2-y, x, z'
87+
8 '-y, -x, -z'
88+
9 '-y, 1/2+x, -z'
89+
10 '1/2+x, -y, -z'
90+
11 '1/2+x, 1/2+y, -z'
91+
12 'x, 1/2-y, z'
92+
13 '1/2+y, -x, -z'
93+
14 '1/2+y, 1/2+x, -z'
94+
15 'y, 1/2-x, z'
95+
16 'y, x, z'
96+
loop_
97+
_atom_type_symbol
98+
Cu
99+
Te
100+
loop_
101+
_atom_site_label
102+
_atom_site_type_symbol
103+
_atom_site_symmetry_multiplicity
104+
_atom_site_Wyckoff_symbol
105+
_atom_site_fract_x
106+
_atom_site_fract_y
107+
_atom_site_fract_z
108+
_atom_site_occupancy
109+
Cu2 Cu 2 c 0.25 0.25 0.27 0.4
110+
Te Te 2 c 0.25 0.25 0.715 1
111+
Cu1 Cu 2 a 0.75 0.25 0 1
112+
113+
114+
_exptl_crystal_colour 'purple red'
115+
_exptl_crystal_density_meas ?
116+
_exptl_crystal_density_diffrn 7.42
117+
_cell_measurement_temperature ?
118+
_cell_measurement_radiation 'X-rays, Cu Ka1'
119+
_cell_measurement_wavelength 1.5405
120+
_pd_proc_wavelength 1.5405
121+
_cell_measurement_reflns_used ?
122+
_diffrn_ambient_temperature ?
123+
_diffrn_measurement_device film
124+
_diffrn_measurement_device_type ?
125+
_diffrn_radiation_type 'X-rays, Cu Ka1'
126+
_diffrn_radiation_wavelength 1.5405
127+
_diffrn_reflns_number ?
128+
_exptl_absorpt_coefficient_mu ?
129+
_exptl_absorpt_correction_type ?
130+
_computing_structure_solution 'starting values from the literature'
131+
_refine_ls_number_parameters ?
132+
_refine_ls_number_reflns ?
133+
_refine_ls_R_factor_gt ?
134+
_refine_ls_wR_factor_gt ?
135+
_pd_proc_ls_proof_R_factor ?
136+
_pd_proc_ls_proof_wR_factor ?
137+
_refine_ls_R_I_factor ?
138+
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# End of data set 2040845
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