#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002799.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_9002799
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 = 6.84 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                   7.792
_cell_length_b                   16.465
_cell_length_c                   5.599
_cell_volume                     718.325
_diffrn_ambient_pressure         6.84e+06
_exptl_crystal_density_diffrn    4.440
_[local]_cod_chemical_formula_sum_orig
'Si1.88 Al4.87 Fe1.72 Li.06 Zn.02 Mn.02 Mg.21 O12'
_cod_database_code               9002799
_amcsd_database_code             AMCSD#0002887
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 0.13350 0.16680 0.25000 0.94000 0.00460
AlT1 0.13350 0.16680 0.25000 0.06000 0.00460
FeT2 0.39350 0.00000 0.25000 0.84000 0.01600
LiT2 0.39350 0.00000 0.25000 0.03000 0.01600
ZnT2 0.39350 0.00000 0.25000 0.01000 0.01600
MnT2 0.39350 0.00000 0.25000 0.01000 0.01600
AlM1 0.50000 0.17600 0.00000 0.97000 0.00800
FeM1 0.50000 0.17600 0.00000 0.01000 0.00800
MgM1 0.50000 0.17600 0.00000 0.02000 0.00800
AlM2 0.26380 0.41050 0.25000 0.97000 0.00900
FeM2 0.26380 0.41050 0.25000 0.01000 0.00900
MgM2 0.26380 0.41050 0.25000 0.02000 0.00900
AlM3 0.00000 0.00000 0.00000 0.87000 0.00900
MgM3 0.00000 0.00000 0.00000 0.13000 0.00900
FeM4 0.50000 0.00000 0.00000 0.84000 0.04000
ZnM4 0.50000 0.00000 0.00000 0.01000 0.04000
LiM4 0.50000 0.00000 0.00000 0.03000 0.04000
MnM4 0.50000 0.00000 0.00000 0.01000 0.04000
O1 0.23600 0.00000 0.96900 1.00000 0.01100
O2 0.25520 0.16290 0.01400 1.00000 0.00300
O3 0.00180 0.08700 0.25000 1.00000 0.00300
O4 0.01600 0.24600 0.25000 1.00000 0.00500
O5 0.52600 0.09900 0.25000 1.00000 0.00400