#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/35/9003581.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_9003581
loop_
_publ_author_name
'Kyono, A.'
'Kimata, M.'
_publ_section_title
;Crystal structures of chalcostibite (CuSbS2) and emplectite (CuBiS2):
 Structural relationship of stereochemical activity between chalcostibite and
 emplectite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              162
_journal_page_last               165
_journal_paper_doi               10.2138/am.2005.1585
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Bi Cu S2'
_chemical_name_mineral           Emplectite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.134
_cell_length_b                   3.9111
_cell_length_c                   14.548
_cell_formula_units_Z            4
_cell_volume                     349.017
_database_code_amcsd             0003674
_exptl_crystal_density_diffrn    6.407
_cod_original_formula_sum        'Cu Bi S2'
_cod_database_code               9003581
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.02740 0.03540 0.03380 0.00000 0.00060 0.00000
Bi 0.02500 0.02700 0.02930 0.00000 -0.00090 0.00000
S1 0.02680 0.02730 0.02710 0.00000 0.00270 0.00000
S2 0.02250 0.02710 0.02920 0.00000 -0.00040 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.75080 0.75000 0.17210 0.03220
Bi 0.23150 0.25000 0.06294 0.02710
S1 0.63530 0.25000 0.09760 0.02710
S2 0.12610 0.75000 0.17740 0.02630
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003674
