#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002796.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_9002796
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 = 2.48 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                   7.848
_cell_length_b                   16.580
_cell_length_c                   5.641
_cell_volume                     734.006
_diffrn_ambient_pressure         2.48e+06
_exptl_crystal_density_diffrn    4.345
_[local]_cod_chemical_formula_sum_orig
'Si1.88 Al4.87 Fe1.72 Li.06 Zn.02 Mn.02 Mg.21 O12'
_cod_database_code               9002796
_amcsd_database_code             AMCSD#0002884
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 0.13330 0.16650 0.25000 0.94000 0.00610
AlT1 0.13330 0.16650 0.25000 0.06000 0.00610
FeT2 0.39270 0.00000 0.25000 0.84000 0.02100
LiT2 0.39270 0.00000 0.25000 0.03000 0.02100
ZnT2 0.39270 0.00000 0.25000 0.01000 0.02100
MnT2 0.39270 0.00000 0.25000 0.01000 0.02100
AlM1 0.50000 0.17550 0.00000 0.97000 0.00470
FeM1 0.50000 0.17550 0.00000 0.01000 0.00470
MgM1 0.50000 0.17550 0.00000 0.02000 0.00470
AlM2 0.26360 0.40990 0.25000 0.97000 0.00700
FeM2 0.26360 0.40990 0.25000 0.01000 0.00700
MgM2 0.26360 0.40990 0.25000 0.02000 0.00700
AlM3 0.00000 0.00000 0.00000 0.87000 0.00800
MgM3 0.00000 0.00000 0.00000 0.13000 0.00800
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 0.23420 0.00000 0.96600 1.00000 0.00900
O2 0.25440 0.16230 0.01500 1.00000 0.00500
O3 0.00210 0.08920 0.25000 1.00000 0.00500
O4 0.02190 0.24890 0.25000 1.00000 0.00400
O5 0.52630 0.10100 0.25000 1.00000 0.00600