#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/18/9011874.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_9011874
loop_
_publ_author_name
'Dmitrieva, M. T.'
'Ilyukhin, V. V.'
'Bokii, G. B.'
_publ_section_title
;
 Close packing and cation arrangement in the djerfisherite structure
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              683
_journal_page_last               685
_journal_volume                  24
_journal_year                    1979
_chemical_compound_source        'Khibiny massif, Kola peninsula, Russia'
_chemical_formula_sum            'Cl Cu6 Fe18 K6 Na S26'
_chemical_name_mineral           Djerfisherite
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.465
_cell_length_b                   10.465
_cell_length_c                   10.465
_cell_formula_units_Z            1
_cell_volume                     1146.087
_database_code_amcsd             0015579
_exptl_crystal_density_diffrn    3.641
_cod_original_formula_sum        'K6 Na (Fe18 Cu6) S26 Cl'
_cod_database_code               9011874
loop_
_space_group_symop_operation_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
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z,x,-y
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-x,-y,z
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z,-x,-y
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-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K 0.50000 0.50000 0.20100 1.00000 0.01418
Na 0.00000 0.00000 0.00000 1.00000 0.00988
Fe 0.13100 0.36900 0.13100 0.75000 0.01216
Cu 0.13100 0.36900 0.13100 0.25000 0.01216
S1 0.50000 0.25000 0.00000 1.00000 0.01216
S2 0.00000 0.25000 0.00000 1.00000 0.00988
S3 0.27200 0.27200 0.27200 1.00000 0.01140
Cl 0.50000 0.50000 0.50000 1.00000 0.01254
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015579
