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tests/data/cif/bad_cif_format/label_element_different.cif
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############################################################################## | ||
# # | ||
# In-Rh-U # URhIn # 380981 # | ||
# # | ||
############################################################################## | ||
# # | ||
# Pearson's Crystal Data # | ||
# Crystal Structure Database for Inorganic Compounds (on DVD) # | ||
# Release 2022/23 # | ||
# Editors: Pierre Villars and Karin Cenzual # | ||
# # | ||
# Copyright (c) ASM International & Material Phases Data System (MPDS), # | ||
# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # | ||
# All rights reserved. Version 2022.07 # | ||
# # | ||
# This copy of Pearson's Crystal Data is licensed to: # | ||
# University of Alberta, Chemistry Department, 1-5 Installations License # | ||
# # | ||
############################################################################## | ||
|
||
data_380981 | ||
_audit_creation_date 2023-07-02 | ||
_audit_creation_method | ||
; | ||
Pearson's Crystal Data browser | ||
; | ||
#_database_code_PCD 380981 | ||
_database_code_PDF 04-002-7389 | ||
|
||
# Entry summary | ||
|
||
_chemical_formula_structural 'U Rh In' | ||
_chemical_formula_sum 'In Rh U' | ||
_chemical_name_mineral ? | ||
_chemical_compound_source ? | ||
_chemical_name_structure_type ZrNiAl,hP9,189 | ||
_chemical_formula_weight 455.8 | ||
|
||
# Bibliographic data | ||
|
||
_publ_section_title | ||
'Magnetic structures of some UTM compounds' | ||
_journal_coden_ASTM JMMMDC | ||
_journal_name_full 'J. Magn. Magn. Mater.' | ||
_journal_year 1995 | ||
_journal_volume 140/144 | ||
_journal_page_first 1377 | ||
_journal_page_last 1378 | ||
_journal_language English | ||
loop_ | ||
_publ_author_name | ||
_publ_author_address | ||
'' | ||
; | ||
; | ||
|
||
# Standardized crystallographic data | ||
|
||
_cell_length_a 7.476 | ||
_cell_length_b 7.476 | ||
_cell_length_c 3.881 | ||
_cell_angle_alpha 90 | ||
_cell_angle_beta 90 | ||
_cell_angle_gamma 120 | ||
_cell_volume 187.9 | ||
_cell_formula_units_Z 3 | ||
_space_group_IT_number 189 | ||
_space_group_name_H-M_alt 'P -6 2 m' | ||
loop_ | ||
_space_group_symop_id | ||
_space_group_symop_operation_xyz | ||
1 'x, y, z' | ||
2 '-x+y, -x, -z' | ||
3 '-x+y, -x, z' | ||
4 '-x, -x+y, -z' | ||
5 '-x, -x+y, z' | ||
6 '-y, x-y, -z' | ||
7 '-y, x-y, z' | ||
8 'x, y, -z' | ||
9 'x-y, -y, -z' | ||
10 'x-y, -y, z' | ||
11 'y, x, -z' | ||
12 'y, x, z' | ||
|
||
# Atomic positions taken from type-defining entry | ||
|
||
loop_ | ||
_atom_type_symbol | ||
In | ||
U | ||
Rh | ||
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 | ||
In1 In 3 g 0.2505 0 0.5 1 | ||
In2 Rh 3 f 0.5925 0 0 1 | ||
Rh1 Rh 2 d 0.333333 0.666667 0.5 1 | ||
Rh2 Rh 1 a 0 0 0 1 | ||
|
||
|
||
_exptl_crystal_colour ? | ||
_exptl_crystal_density_meas ? | ||
_exptl_crystal_density_diffrn 12.09 | ||
_cell_measurement_temperature ? | ||
_cell_measurement_radiation neutrons | ||
_cell_measurement_reflns_used ? | ||
_diffrn_ambient_temperature ? | ||
_diffrn_measurement_device 'automatic diffractometer' | ||
_diffrn_measurement_device_type ? | ||
_diffrn_radiation_type ? | ||
_diffrn_reflns_number ? | ||
_exptl_absorpt_coefficient_mu ? | ||
_exptl_absorpt_correction_type ? | ||
_computing_structure_solution ? | ||
_refine_ls_number_parameters ? | ||
_refine_ls_number_reflns ? | ||
_refine_ls_R_factor_gt ? | ||
_refine_ls_wR_factor_gt ? | ||
|
||
# End of data set 380981 | ||
|
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