#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/56/9015636.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_9015636
loop_
_publ_author_name
'Knight, K. S.'
'Marshall, W. G.'
'Zochowski, S. W.'
_publ_section_title
;
 The low-temperature and high-pressure thermoelastic and
 structural properties of chalcopyrite, CuFeS2
 T = 4.2 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1015
_journal_page_last               1034
_journal_paper_doi               10.3749/canmin.49.4.1015
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Palabora mine, South Africa'
_chemical_formula_sum            'Cu Fe S2'
_chemical_name_mineral           Chalcopyrite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.28563
_cell_length_b                   5.28563
_cell_length_c                   10.41917
_cell_formula_units_Z            4
_cell_volume                     291.090
_database_code_amcsd             0018623
_exptl_crystal_density_diffrn    4.188
_cod_database_code               9015636
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 0.00480
Fe 0.00000 0.00000 0.50000 0.00490
S 0.25290 0.25000 0.12500 0.00530
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018623
