#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000039.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_9000039
loop_
_publ_author_name
'Buerger, M. J.'
_publ_section_title
;
 The crystal structure of cubanite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              415
_journal_page_last               425
_journal_volume                  32
_journal_year                    1947
_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                   6.463
_cell_length_b                   11.117
_cell_length_c                   6.234
_cell_formula_units_Z            4
_cell_volume                     447.908
_database_code_amcsd             0000042
_exptl_crystal_density_diffrn    4.025
_cod_original_formula_sum        'Fe2 Cu S3'
_cod_database_code               9000039
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
Fe 0.08330 0.08300 0.13500
Cu 0.58330 0.25000 0.12200
S1 0.91670 0.25000 0.27000
S2 0.41670 0.08300 0.26500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000042
