#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014926.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_9014926
loop_
_publ_author_name
'Bonazzi, P.'
'Keutsch, F. N.'
'Bindi, L.'
_publ_section_title
;
 Manganoquadratite, AgMnAsS3, a new manganese-bearing sulfosalt from the Uchucchacua
 polymetallic deposit, Lima Department, Peru: Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1199
_journal_page_last               1205
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Uchucchacua polymetallic deposit, Lima Department, Peru'
_chemical_formula_sum            'Ag As Mn S3'
_chemical_name_mineral           Manganoquadratite
_space_group_IT_number           95
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4496
_cell_length_b                   5.4496
_cell_length_c                   32.949
_cell_volume                     978.524
_database_code_amcsd             0019063
_exptl_crystal_density_diffrn    4.533
_[local]_cod_chemical_formula_sum_orig 'Ag Mn As S3'
_cod_database_code               9014926
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,1/4-z
-y,x,3/4+z
-x,y,-z
-x,-y,1/2+z
-y,-x,3/4-z
y,-x,1/4+z
x,-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
Ag 0.03500 0.03400 0.03730 -0.00370 0.00890 -0.00710
Mn1 0.02700 0.02700 0.01200 0.00600 0.00160 -0.00160
Mn2 0.03200 0.03200 0.01600 -0.00200 -0.00100 0.00100
As 0.01730 0.02500 0.02070 -0.00470 0.00370 -0.00140
AsSb 0.01730 0.02500 0.02070 -0.00470 0.00370 -0.00140
S1 0.02600 0.03400 0.01400 -0.00700 0.00600 0.00200
S2 0.02500 0.04600 0.01800 -0.00600 0.00100 0.00100
S3 0.04200 0.02400 0.02000 -0.00500 -0.00100 0.00100
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
Ag 0.73660 0.23440 0.03502 1.00000 0.03530
Mn1 0.21530 0.21530 0.12500 1.00000 0.02300
Mn2 0.71050 0.71050 0.12500 1.00000 0.02700
As 0.23810 0.73800 0.04808 0.81000 0.02090
AsSb 0.23810 0.73800 0.04808 0.19000 0.02090
S1 0.19590 0.70020 0.11962 1.00000 0.02520
S2 0.66710 0.70900 0.04910 1.00000 0.03000
S3 0.21100 0.16330 0.04770 1.00000 0.02900
_journal_paper_doi 10.2138/am.2012.4004