#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/35/9003580.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_9003580
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            'Cu S2 Sb'
_chemical_name_mineral           Chalcostibite
_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                   6.018
_cell_length_b                   3.7958
_cell_length_c                   14.495
_cell_formula_units_Z            4
_cell_volume                     331.111
_database_code_amcsd             0003673
_exptl_crystal_density_diffrn    5.004
_cod_original_formula_sum        'Cu Sb S2'
_cod_database_code               9003580
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 0.03080 0.03120 0.02810 0.00000 0.00100 0.00000
Sb 0.02490 0.02430 0.02290 0.00000 -0.00110 0.00000
S1 0.02220 0.02420 0.02250 0.00000 0.00040 0.00000
S2 0.02510 0.02450 0.01970 0.00000 -0.00010 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 0.74780 0.75000 0.17240 0.03000
Sb 0.22600 0.25000 0.06333 0.02410
S1 0.62210 0.25000 0.09500 0.02290
S2 0.12940 0.75000 0.17560 0.02310
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003673
