#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002797.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_9002797
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 = 4.15 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                   7.820
_cell_length_b                   16.510
_cell_length_c                   5.626
_cell_volume                     726.363
_diffrn_ambient_pressure         4.15e+06
_exptl_crystal_density_diffrn    4.391
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2885'
_[local]_cod_chemical_formula_sum_orig
'Si1.88 Al4.87 Fe1.72 Li.06 Zn.02 Mn.02 Mg.21 O12'
_cod_database_code               9002797
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 0.13390 0.16610 0.25000 0.94000 0.00710
AlT1 0.13390 0.16610 0.25000 0.06000 0.00710
FeT2 0.39250 0.00000 0.25000 0.84000 0.02100
LiT2 0.39250 0.00000 0.25000 0.03000 0.02100
ZnT2 0.39250 0.00000 0.25000 0.01000 0.02100
MnT2 0.39250 0.00000 0.25000 0.01000 0.02100
AlM1 0.50000 0.17570 0.00000 0.97000 0.00600
FeM1 0.50000 0.17570 0.00000 0.01000 0.00600
MgM1 0.50000 0.17570 0.00000 0.02000 0.00600
AlM2 0.26360 0.41000 0.25000 0.97000 0.01000
FeM2 0.26360 0.41000 0.25000 0.01000 0.01000
MgM2 0.26360 0.41000 0.25000 0.02000 0.01000
AlM3 0.00000 0.00000 0.00000 0.87000 0.00500
MgM3 0.00000 0.00000 0.00000 0.13000 0.00500
FeM4 0.50000 0.00000 0.00000 0.84000 0.00500
ZnM4 0.50000 0.00000 0.00000 0.01000 0.00500
LiM4 0.50000 0.00000 0.00000 0.03000 0.00500
MnM4 0.50000 0.00000 0.00000 0.01000 0.00500
O1 0.23500 0.00000 0.96800 1.00000 0.01200
O2 0.25400 0.16030 0.01470 1.00000 0.01000
O3 0.00200 0.08890 0.25000 1.00000 0.00900
O4 0.02200 0.24930 0.25000 1.00000 0.00900
O5 0.52760 0.10060 0.25000 1.00000 0.00800