#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/66/9016655.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_9016655
loop_
_publ_author_name
'Pfitzner, A.'
'Bernert, T.'
_publ_section_title
;
 The system Cu3AsS4 - Cu3SbS4 and investigations on normal tetrahedral structures
 Sample: Cu3As0.7Sb0.3S4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              20
_journal_page_last               26
_journal_volume                  219
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As0.67 Cu3 S4 Sb0.33'
_chemical_name_mineral           Luzonite
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.315
_cell_length_b                   5.315
_cell_length_c                   10.536
_cell_volume                     297.634
_database_code_amcsd             0011107
_exptl_crystal_density_diffrn    4.567
_cod_original_formula_sum        '(Sb.33 As.67) Cu3 S4'
_cod_database_code               9016655
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,-y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sb 0.00900 0.00900 0.00000 0.00000 0.00000 0.00000
As 0.00900 0.00900 0.00000 0.00000 0.00000 0.00000
Cu1 0.02020 0.02020 0.00000 0.00000 0.00000 0.00000
Cu2 0.02050 0.02050 0.00000 0.00000 0.00000 0.00000
S 0.01370 0.01370 0.01540 0.00050 0.00040 0.00040
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
Sb 0.00000 0.00000 0.00000 0.33000 0.00960
As 0.00000 0.00000 0.00000 0.67000 0.00960
Cu1 0.50000 0.00000 0.25000 1.00000 0.02110
Cu2 0.50000 0.50000 0.00000 1.00000 0.02100
S 0.24390 0.24390 0.12500 1.00000 0.01430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011107
