#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000142.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_9000142
loop_
_publ_author_name
'Trojer, F. J.'
_publ_section_title
;
 Refinement of the structure of sulvanite
 Note: symmetry constraints on B(i,j) reported incorrectly
;
_journal_name_full               'American Mineralogist'
_journal_page_first              890
_journal_page_last               894
_journal_volume                  51
_journal_year                    1966
_chemical_formula_sum            'Cu3 S4 V'
_chemical_name_mineral           Sulvanite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3912
_cell_length_b                   5.3912
_cell_length_c                   5.3912
_cell_formula_units_Z            1
_cell_volume                     156.695
_database_code_amcsd             0000146
_exptl_crystal_density_diffrn    3.919
_cod_original_formula_sum        'Cu3 V S4'
_cod_database_code               9000142
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
x,-z,-y
z,-y,-x
y,-x,-z
x,z,y
z,y,x
y,x,z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
-x,z,-y
-z,y,-x
-y,x,-z
-x,-z,y
-z,-y,x
-y,-x,z
z,x,y
y,z,x
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
Cu 0.01193 0.01796 0.01796 0.00000 0.00000 0.00000
V 0.00530 0.00530 0.00530 0.00000 0.00000 0.00000
S 0.01296 0.01296 0.01296 0.00265 0.00265 0.00265
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.50000 0.00000 0.00000
V 0.00000 0.00000 0.00000
S 0.23720 0.23720 0.23720
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000146
