#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002800.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_9002800
loop_
_publ_author_name
'Comodi, P.'
'Montagnoli, M.'
'Zanazzi, P. F.'
'Ballaran, T. B.'
_publ_section_title
;
 Isothermal compression of staurolite: A single-crystal study
 Sample: P = 8.74 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1164
_journal_page_last               1171
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum
'Al4.87 Fe1.72 Li0.06 Mg0.21 Mn0.02 O12 Si1.88 Zn0.02'
_chemical_name_mineral           Staurolite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2c'
_symmetry_space_group_name_H-M   'C c m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.779
_cell_length_b                   16.416
_cell_length_c                   5.586
_cell_volume                     713.333
_diffrn_ambient_pressure         8.74e+06
_exptl_crystal_density_diffrn    4.471
_[local]_cod_chemical_formula_sum_orig
'Si1.88 Al4.87 Fe1.72 Li.06 Zn.02 Mn.02 Mg.21 O12'
_cod_database_code               9002800
_amcsd_database_code             AMCSD#0002888
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2+z
1/2-x,1/2+y,1/2+z
x,-y,1/2-z
1/2+x,1/2-y,1/2-z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
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
SiT1 0.13360 0.16650 0.25000 0.94000 0.00690
AlT1 0.13360 0.16650 0.25000 0.06000 0.00690
FeT2 0.39350 0.00000 0.25000 0.84000 0.01800
LiT2 0.39350 0.00000 0.25000 0.03000 0.01800
ZnT2 0.39350 0.00000 0.25000 0.01000 0.01800
MnT2 0.39350 0.00000 0.25000 0.01000 0.01800
AlM1 0.50000 0.17520 0.00000 0.97000 0.00900
FeM1 0.50000 0.17520 0.00000 0.01000 0.00900
MgM1 0.50000 0.17520 0.00000 0.02000 0.00900
AlM2 0.26370 0.40980 0.25000 0.97000 0.00890
FeM2 0.26370 0.40980 0.25000 0.01000 0.00890
MgM2 0.26370 0.40980 0.25000 0.02000 0.00890
AlM3 0.00000 0.00000 0.00000 0.87000 0.00600
MgM3 0.00000 0.00000 0.00000 0.13000 0.00600
FeM4 0.50000 0.00000 0.00000 0.84000 0.00100
ZnM4 0.50000 0.00000 0.00000 0.01000 0.00100
LiM4 0.50000 0.00000 0.00000 0.03000 0.00100
MnM4 0.50000 0.00000 0.00000 0.01000 0.00100
O1 0.23800 0.00000 0.97000 1.00000 0.00900
O2 0.25460 0.16140 0.01370 1.00000 0.00700
O3 0.00190 0.08700 0.25000 1.00000 0.00300
O4 0.01700 0.24720 0.25000 1.00000 0.00900
O5 0.52370 0.09800 0.25000 1.00000 0.00700