#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017758.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_9017758
loop_
_publ_author_name
'Bindi, L.'
'Forster, H. J.'
'Grundmann, G.'
'Keutsch, F. N.'
'Stanley, C. J.'
_publ_section_title
;
 Petricekite, CuSe2, a new member of the marcasite group
 from the Predborice Deposit, Central Bohemia Region, Czech Republic
;
_journal_name_full               Minerals
_journal_page_last               33
_journal_volume                  6
_journal_year                    2016
_chemical_compound_source
'Predborice Deposit, Central Bohemia Region, Czech Republic'
_chemical_formula_sum            'Cu0.53 Fe0.47 Se2'
_chemical_name_mineral           Petricekite
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.918
_cell_length_b                   6.001
_cell_length_c                   3.570
_cell_formula_units_Z            2
_cell_volume                     105.361
_database_code_amcsd             0020591
_exptl_crystal_density_diffrn    6.867
_cod_data_source_file            inputs/fixed/downloads/18/18722.cif
_cod_data_source_block           18722
_cod_original_formula_sum        '(Cu.53 Fe.47) Se2'
_cod_database_code               9017758
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 0.53000 0.01250
Fe 0.00000 0.00000 0.00000 0.47000 0.01250
Se 0.19640 0.37830 0.00000 1.00000 0.02220
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020591
