#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/82/9008203.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_9008203
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 Refinement of the crystal structure of
 cubanite and polymorphism of CuFe2S3
 Sample: isotropic refinement
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              276
_journal_page_last               287
_journal_volume                  132
_journal_year                    1971
_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                   6.4679
_cell_length_b                   11.1201
_cell_length_c                   6.2336
_cell_formula_units_Z            4
_cell_volume                     448.344
_database_code_amcsd             0010720
_exptl_crystal_density_diffrn    4.021
_cod_database_code               9008203
loop_
_symmetry_equiv_pos_as_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 0.57920 0.25000 0.12050 0.01546
Fe 0.41250 0.41310 0.63720 0.01021
S1 0.56930 0.25000 0.75950 0.00807
S2 0.40380 0.41370 0.26720 0.01060
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010720
