#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001619.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_9001619
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-rich, crystal 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              750
_journal_page_last               762
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum            'As1.92 Cu13 S16 Sn1.08 V'
_chemical_name_mineral           Colusite
_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                   10.621
_cell_length_b                   10.621
_cell_length_c                   10.621
_cell_volume                     1198.109
_exptl_crystal_density_diffrn    4.607
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1670'
_[local]_cod_chemical_formula_sum_orig 'V Cu13 (As1.92 Sn1.08) S16'
_cod_database_code               9001619
loop_
_symmetry_equiv_pos_as_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_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 0.25700 0.00000 0.00000 1.00000
Cu2 0.24950 0.24950 0.24950 1.00000
Cu3 0.25000 0.00000 0.50000 1.00000
As 0.25000 0.50000 0.00000 0.64000
Sn 0.25000 0.50000 0.00000 0.36000
S1 0.11920 0.11920 0.11920 1.00000
S2 0.37040 0.37340 0.12200 1.00000
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 0.00960 0.00960 0.00960 0.00000 0.00000 0.00000
Cu1 0.01240 0.01520 0.02570 0.00000 0.00000 0.00500
Cu2 0.02640 0.02640 0.02640 0.00120 0.00120 0.00120
Cu3 0.01120 0.02850 0.02850 0.00000 0.00000 0.00000
As 0.01730 0.00660 0.00660 0.00000 0.00000 0.00000
Sn 0.01730 0.00660 0.00660 0.00000 0.00000 0.00000
S1 0.01860 0.01860 0.01860 -0.00150 -0.00150 -0.00150
S2 0.01400 0.00610 0.02070 -0.00200 0.00010 -0.00040