#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017757.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9017757
loop_
_publ_author_name
'Vymazalova, A.'
'Cabral, A. R.'
'Laufek, F.'
'Liebmann, W.'
'Stanley, C. J.'
'Lehmann, B.'
_publ_section_title
;
 Roterbarite, PdCuBiSe3, a new mineral species from the Roter Bar mine,
 Harz Mountains, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              443
_journal_page_last               451
_journal_volume                  114
_journal_year                    2020
_chemical_compound_source        'Roter Bar mine, Harz Mountains, Germany'
_chemical_formula_sum            'Bi Cu Pd Se3'
_chemical_name_mineral           Roterbarite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.00520
_cell_length_b                   7.9921
_cell_length_c                   13.5969
_cell_formula_units_Z            4
_cell_volume                     543.904
_database_code_amcsd             0020939
_exptl_crystal_density_diffrn    7.520
_cod_data_source_file            inputs/fixed/downloads/18/18720.cif
_cod_data_source_block           18720
_cod_original_formula_sum        'Bi Pd Cu Se3'
_cod_database_code               9017757
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi 0.91490 0.38200 0.13100 0.00494
Pd 0.50180 0.13181 0.25200 0.00494
Cu 0.96440 0.38140 0.43920 0.02026
Se1 0.73420 0.12340 0.41070 0.00494
Se2 0.25060 0.38410 0.29410 0.00494
Se3 0.28260 0.13480 0.08940 0.00494
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020939