#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000738.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_9000738
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
_publ_section_title
;
 Versliaite and apuanite: Derivative structures related to schafarzikite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1235
_journal_page_last               1242
_journal_volume                  64
_journal_year                    1979
_chemical_formula_sum            'As0.4 Fe4.56 O12 S0.84 Sb3.84 Zn0.2'
_chemical_name_mineral           Apuanite
_space_group_IT_number           135
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.372
_cell_length_b                   8.372
_cell_length_c                   17.974
_cell_volume                     1259.805
_exptl_crystal_density_diffrn    5.189
_[local]_cod_chemical_formula_sum_orig 'Fe4.56 Sb3.84 Zn.2 As.4 S.84 O12'
_cod_original_cell_volume        1259.804
_cod_database_code               9000738
_amcsd_database_code             AMCSD#0000750
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
y,-x,1/2-z
-y,x,1/2+z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
x,y,-z
-x,-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,x,1/2-z
y,-x,1/2+z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-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
Fe(1) 0.01704 0.01740 0.01146 0.00426 0.00000 0.00000
Sb(1) 0.01704 0.01740 0.01146 0.00426 0.00000 0.00000
Fe(2) 0.01065 0.01065 0.00818 0.00533 0.00000 0.00000
Fe(3) 0.00959 0.00888 0.00818 0.00142 0.00000 0.00000
Zn(3) 0.00959 0.00888 0.00818 0.00142 0.00000 0.00000
Sb 0.00639 0.00746 0.00655 0.00071 0.00076 0.00076
As 0.00639 0.00746 0.00655 0.00071 0.00076 0.00076
S 0.01562 0.01243 0.02291 0.01101 0.00000 0.00000
O(1) 0.00639 0.00533 0.00818 -0.00036 0.00152 -0.00305
O(2) 0.01385 0.00533 0.00982 -0.00142 0.00000 0.00000
O(3) 0.01065 0.00959 0.00655 0.00426 0.00229 -0.00076
O(4) 0.01598 0.01598 0.00164 -0.01030 0.00229 -0.00229
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe(1) 0.30980 0.31790 0.00000 0.88000
Sb(1) 0.30980 0.31790 0.00000 0.12000
Fe(2) 0.00000 0.50000 0.25000 1.00000
Fe(3) 0.00000 0.50000 0.08290 0.90000
Zn(3) 0.00000 0.50000 0.08290 0.10000
Sb 0.16770 0.17060 0.16380 0.90000
As 0.16770 0.17060 0.16380 0.10000
S 0.50000 0.50000 0.00000 0.84000
O(1) -0.09870 0.36240 0.16280 1.00000
O(2) -0.10670 0.39150 0.00000 1.00000
O(3) -0.18530 0.65740 0.08990 1.00000
O(4) -0.17790 0.67790 0.25000 1.00000