#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/16/9001620.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_9001620
loop_
_publ_author_name
'Spry, P. G.'
'Merlino, S.'
'Wang, S.'
'Zhang, X.'
'Buseck, P. R.'
_publ_section_title
;New occurrences and refined crystal chemistry of colusite, with comparisons
 to arsenosulvanite Sample: Sn-poor, crystal 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              750
_journal_page_last               762
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum            'As3 Cu11.94 S16 V'
_chemical_name_mineral           Arsenosulvanite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.538
_cell_length_b                   10.538
_cell_length_c                   10.538
_cell_formula_units_Z            2
_cell_volume                     1170.239
_database_code_amcsd             0001672
_exptl_crystal_density_diffrn    4.392
_cod_original_formula_sum        'V Cu11.94 As3 S16'
_cod_database_code               9001620
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2+z,1/2-y,1/2-x
1/2+y,1/2-x,1/2-z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
1/2+y,1/2+x,1/2+z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2-z,1/2+y,1/2-x
1/2-y,1/2+x,1/2-z
1/2-x,1/2-z,1/2+y
1/2-z,1/2-y,1/2+x
1/2-y,1/2-x,1/2+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
V 0.00790 0.00790 0.00790 0.00000 0.00000 0.00000
Cu1 0.01360 0.02280 0.01910 0.00000 0.00000 -0.00470
Cu2 0.01940 0.01940 0.01940 0.00120 0.00120 0.00120
Cu3 0.02620 0.02690 0.02690 0.00000 0.00000 0.00000
As 0.00640 0.00770 0.00770 0.00000 0.00000 0.00000
S1 0.00880 0.00880 0.00880 -0.00040 -0.00040 -0.00040
S2 0.02860 0.00900 0.01440 0.00650 -0.00650 -0.00080
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V 0.00000 0.00000 0.00000 1.00000
Cu1 0.25920 0.00000 0.00000 1.00000
Cu2 0.25130 0.25130 0.25130 0.73500
Cu3 0.25000 0.00000 0.50000 1.00000
As 0.25000 0.50000 0.00000 1.00000
S1 0.12090 0.12090 0.12090 1.00000
S2 0.36550 0.37420 0.12080 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001672
