#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008118.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_9008118
loop_
_publ_author_name
'Marumo, F.'
'Nowacki, W.'
_publ_section_title
;
 A refinement of the crystal structure of luzonite, Cu3AsS4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              1
_journal_page_last               8
_journal_volume                  124
_journal_year                    1967
_chemical_compound_source        'Cerro de Pasco, Peru'
_chemical_formula_sum            'As0.685 Cu3 S4 Sb0.315'
_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                   5.332
_cell_length_b                   5.332
_cell_length_c                   10.570
_cell_formula_units_Z            2
_cell_volume                     300.507
_database_code_amcsd             0010631
_exptl_crystal_density_diffrn    4.515
_cod_original_formula_sum        'Cu3 (As.685 Sb.315) S4'
_cod_database_code               9008118
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
Cu1 0.01967 0.01967 0.02060 0.00000 0.00000 0.00000
Cu2 0.01999 0.01999 0.01992 0.00000 0.00000 0.00000
As 0.00635 0.00635 0.00809 0.00000 0.00000 0.00000
Sb 0.00635 0.00635 0.00809 0.00000 0.00000 0.00000
S 0.01246 0.01246 0.01313 0.00006 -0.00011 -0.00011
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
Cu1 0.00000 0.50000 0.25000 1.00000 0.02001
Cu2 0.00000 0.00000 0.50000 1.00000 0.02001
As 0.00000 0.00000 0.00000 0.68500 0.00697
Sb 0.00000 0.00000 0.00000 0.31500 0.00697
S 0.24420 0.24420 0.12480 1.00000 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010631
