#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/14/9001498.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_9001498
loop_
_publ_author_name
'McCammon, C. A.'
'Zhang, J.'
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 High-pressure crystal chemistry of cubanite, CuFe2S3
 P = 3.6 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              937
_journal_page_last               944
_journal_volume                  77
_journal_year                    1992
_chemical_formula_sum            'Cu Fe2 S3'
_chemical_name_mineral           Cubanite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.344
_cell_length_b                   10.919
_cell_length_c                   6.098
_cell_formula_units_Z            4
_cell_volume                     422.409
_database_code_amcsd             0001536
_diffrn_ambient_pressure         3.6e+06
_exptl_crystal_density_diffrn    4.268
_cod_database_code               9001498
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.58310 0.25000 0.11140 0.02115
Fe 0.40660 0.41320 0.62980 0.01672
S1 0.61100 0.25000 0.75030 0.02115
S2 0.42450 0.41460 0.25640 0.01507
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001536
