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comparison test-data/1627088.cif @ 1:8ee2cc3374fe draft

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planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
author muon-spectroscopy-computational-project
date Mon, 04 Mar 2024 11:43:32 +0000
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0:edf7f8ccf4af 1:8ee2cc3374fe
1 #######################################################################
2 #
3 # This file contains crystal structure data downloaded from the
4 # Cambridge Structural Database (CSD) hosted by the Cambridge
5 # Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
6 #
7 # Please note that these data are only for research purposes or private use.
8 # For detailed information please see under Terms & Conditions.
9 # Full information about CCDC and FIZ Karlsruhe data access policies and
10 # citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
11 #
12 # Audit and citation data items may have been added by FIZ Karlsruhe.
13 # Please retain this information to preserve the provenance of
14 # this file and to allow appropriate attribution of the data.
15 #
16 #######################################################################
17
18 data_64918-ICSD
19 _database_code_depnum_ccdc_archive 'CCDC 1627088'
20 loop_
21 _citation_id
22 _citation_doi
23 _citation_year
24 1 10.1103/PhysRev.17.571 1921
25 _audit_update_record
26 ;
27 2022-01-11 deposited with the CCDC. 2024-01-29 downloaded from the CCDC.
28 ;
29 _database_code_ICSD 64918
30 _audit_creation_date 1998-06-26
31 _chemical_name_common Palladium
32 _chemical_formula_structural Pd
33 _chemical_formula_sum Pd1
34 _chemical_name_structure_type fcc(ccp)#Cu
35 _exptl_crystal_density_diffrn 11.46
36 _cell_length_a 3.95
37 _cell_length_b 3.95
38 _cell_length_c 3.95
39 _cell_angle_alpha 90.
40 _cell_angle_beta 90.
41 _cell_angle_gamma 90.
42 _cell_volume 61.62
43 _cell_formula_units_Z 4
44 _space_group_name_H-M_alt 'F m -3 m'
45 _space_group_IT_number 225
46 loop_
47 _space_group_symop_id
48 _space_group_symop_operation_xyz
49 1 'z, y, -x'
50 2 'y, x, -z'
51 3 'x, z, -y'
52 4 'z, x, -y'
53 5 'y, z, -x'
54 6 'x, y, -z'
55 7 'z, -y, x'
56 8 'y, -x, z'
57 9 'x, -z, y'
58 10 'z, -x, y'
59 11 'y, -z, x'
60 12 'x, -y, z'
61 13 '-z, y, x'
62 14 '-y, x, z'
63 15 '-x, z, y'
64 16 '-z, x, y'
65 17 '-y, z, x'
66 18 '-x, y, z'
67 19 '-z, -y, -x'
68 20 '-y, -x, -z'
69 21 '-x, -z, -y'
70 22 '-z, -x, -y'
71 23 '-y, -z, -x'
72 24 '-x, -y, -z'
73 25 '-z, -y, x'
74 26 '-y, -x, z'
75 27 '-x, -z, y'
76 28 '-z, -x, y'
77 29 '-y, -z, x'
78 30 '-x, -y, z'
79 31 '-z, y, -x'
80 32 '-y, x, -z'
81 33 '-x, z, -y'
82 34 '-z, x, -y'
83 35 '-y, z, -x'
84 36 '-x, y, -z'
85 37 'z, -y, -x'
86 38 'y, -x, -z'
87 39 'x, -z, -y'
88 40 'z, -x, -y'
89 41 'y, -z, -x'
90 42 'x, -y, -z'
91 43 'z, y, x'
92 44 'y, x, z'
93 45 'x, z, y'
94 46 'z, x, y'
95 47 'y, z, x'
96 48 'x, y, z'
97 49 'z, y+1/2, -x+1/2'
98 50 'y, x+1/2, -z+1/2'
99 51 'x, z+1/2, -y+1/2'
100 52 'z, x+1/2, -y+1/2'
101 53 'y, z+1/2, -x+1/2'
102 54 'x, y+1/2, -z+1/2'
103 55 'z, -y+1/2, x+1/2'
104 56 'y, -x+1/2, z+1/2'
105 57 'x, -z+1/2, y+1/2'
106 58 'z, -x+1/2, y+1/2'
107 59 'y, -z+1/2, x+1/2'
108 60 'x, -y+1/2, z+1/2'
109 61 '-z, y+1/2, x+1/2'
110 62 '-y, x+1/2, z+1/2'
111 63 '-x, z+1/2, y+1/2'
112 64 '-z, x+1/2, y+1/2'
113 65 '-y, z+1/2, x+1/2'
114 66 '-x, y+1/2, z+1/2'
115 67 '-z, -y+1/2, -x+1/2'
116 68 '-y, -x+1/2, -z+1/2'
117 69 '-x, -z+1/2, -y+1/2'
118 70 '-z, -x+1/2, -y+1/2'
119 71 '-y, -z+1/2, -x+1/2'
120 72 '-x, -y+1/2, -z+1/2'
121 73 '-z, -y+1/2, x+1/2'
122 74 '-y, -x+1/2, z+1/2'
123 75 '-x, -z+1/2, y+1/2'
124 76 '-z, -x+1/2, y+1/2'
125 77 '-y, -z+1/2, x+1/2'
126 78 '-x, -y+1/2, z+1/2'
127 79 '-z, y+1/2, -x+1/2'
128 80 '-y, x+1/2, -z+1/2'
129 81 '-x, z+1/2, -y+1/2'
130 82 '-z, x+1/2, -y+1/2'
131 83 '-y, z+1/2, -x+1/2'
132 84 '-x, y+1/2, -z+1/2'
133 85 'z, -y+1/2, -x+1/2'
134 86 'y, -x+1/2, -z+1/2'
135 87 'x, -z+1/2, -y+1/2'
136 88 'z, -x+1/2, -y+1/2'
137 89 'y, -z+1/2, -x+1/2'
138 90 'x, -y+1/2, -z+1/2'
139 91 'z, y+1/2, x+1/2'
140 92 'y, x+1/2, z+1/2'
141 93 'x, z+1/2, y+1/2'
142 94 'z, x+1/2, y+1/2'
143 95 'y, z+1/2, x+1/2'
144 96 'x, y+1/2, z+1/2'
145 97 'z+1/2, y, -x+1/2'
146 98 'y+1/2, x, -z+1/2'
147 99 'x+1/2, z, -y+1/2'
148 100 'z+1/2, x, -y+1/2'
149 101 'y+1/2, z, -x+1/2'
150 102 'x+1/2, y, -z+1/2'
151 103 'z+1/2, -y, x+1/2'
152 104 'y+1/2, -x, z+1/2'
153 105 'x+1/2, -z, y+1/2'
154 106 'z+1/2, -x, y+1/2'
155 107 'y+1/2, -z, x+1/2'
156 108 'x+1/2, -y, z+1/2'
157 109 '-z+1/2, y, x+1/2'
158 110 '-y+1/2, x, z+1/2'
159 111 '-x+1/2, z, y+1/2'
160 112 '-z+1/2, x, y+1/2'
161 113 '-y+1/2, z, x+1/2'
162 114 '-x+1/2, y, z+1/2'
163 115 '-z+1/2, -y, -x+1/2'
164 116 '-y+1/2, -x, -z+1/2'
165 117 '-x+1/2, -z, -y+1/2'
166 118 '-z+1/2, -x, -y+1/2'
167 119 '-y+1/2, -z, -x+1/2'
168 120 '-x+1/2, -y, -z+1/2'
169 121 '-z+1/2, -y, x+1/2'
170 122 '-y+1/2, -x, z+1/2'
171 123 '-x+1/2, -z, y+1/2'
172 124 '-z+1/2, -x, y+1/2'
173 125 '-y+1/2, -z, x+1/2'
174 126 '-x+1/2, -y, z+1/2'
175 127 '-z+1/2, y, -x+1/2'
176 128 '-y+1/2, x, -z+1/2'
177 129 '-x+1/2, z, -y+1/2'
178 130 '-z+1/2, x, -y+1/2'
179 131 '-y+1/2, z, -x+1/2'
180 132 '-x+1/2, y, -z+1/2'
181 133 'z+1/2, -y, -x+1/2'
182 134 'y+1/2, -x, -z+1/2'
183 135 'x+1/2, -z, -y+1/2'
184 136 'z+1/2, -x, -y+1/2'
185 137 'y+1/2, -z, -x+1/2'
186 138 'x+1/2, -y, -z+1/2'
187 139 'z+1/2, y, x+1/2'
188 140 'y+1/2, x, z+1/2'
189 141 'x+1/2, z, y+1/2'
190 142 'z+1/2, x, y+1/2'
191 143 'y+1/2, z, x+1/2'
192 144 'x+1/2, y, z+1/2'
193 145 'z+1/2, y+1/2, -x'
194 146 'y+1/2, x+1/2, -z'
195 147 'x+1/2, z+1/2, -y'
196 148 'z+1/2, x+1/2, -y'
197 149 'y+1/2, z+1/2, -x'
198 150 'x+1/2, y+1/2, -z'
199 151 'z+1/2, -y+1/2, x'
200 152 'y+1/2, -x+1/2, z'
201 153 'x+1/2, -z+1/2, y'
202 154 'z+1/2, -x+1/2, y'
203 155 'y+1/2, -z+1/2, x'
204 156 'x+1/2, -y+1/2, z'
205 157 '-z+1/2, y+1/2, x'
206 158 '-y+1/2, x+1/2, z'
207 159 '-x+1/2, z+1/2, y'
208 160 '-z+1/2, x+1/2, y'
209 161 '-y+1/2, z+1/2, x'
210 162 '-x+1/2, y+1/2, z'
211 163 '-z+1/2, -y+1/2, -x'
212 164 '-y+1/2, -x+1/2, -z'
213 165 '-x+1/2, -z+1/2, -y'
214 166 '-z+1/2, -x+1/2, -y'
215 167 '-y+1/2, -z+1/2, -x'
216 168 '-x+1/2, -y+1/2, -z'
217 169 '-z+1/2, -y+1/2, x'
218 170 '-y+1/2, -x+1/2, z'
219 171 '-x+1/2, -z+1/2, y'
220 172 '-z+1/2, -x+1/2, y'
221 173 '-y+1/2, -z+1/2, x'
222 174 '-x+1/2, -y+1/2, z'
223 175 '-z+1/2, y+1/2, -x'
224 176 '-y+1/2, x+1/2, -z'
225 177 '-x+1/2, z+1/2, -y'
226 178 '-z+1/2, x+1/2, -y'
227 179 '-y+1/2, z+1/2, -x'
228 180 '-x+1/2, y+1/2, -z'
229 181 'z+1/2, -y+1/2, -x'
230 182 'y+1/2, -x+1/2, -z'
231 183 'x+1/2, -z+1/2, -y'
232 184 'z+1/2, -x+1/2, -y'
233 185 'y+1/2, -z+1/2, -x'
234 186 'x+1/2, -y+1/2, -z'
235 187 'z+1/2, y+1/2, x'
236 188 'y+1/2, x+1/2, z'
237 189 'x+1/2, z+1/2, y'
238 190 'z+1/2, x+1/2, y'
239 191 'y+1/2, z+1/2, x'
240 192 'x+1/2, y+1/2, z'
241 loop_
242 _atom_type_symbol
243 _atom_type_oxidation_number
244 Pd0+ 0
245 loop_
246 _atom_site_label
247 _atom_site_type_symbol
248 _atom_site_symmetry_multiplicity
249 _atom_site_Wyckoff_symbol
250 _atom_site_fract_x
251 _atom_site_fract_y
252 _atom_site_fract_z
253 _atom_site_B_iso_or_equiv
254 _atom_site_occupancy
255 Pd1 Pd0+ 4 a 0 0 0 . 1.
256 #End of TTdata_64918-ICSD