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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002795.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_9002795
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: room pressure
;
_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                   7.886
_cell_length_b                   16.659
_cell_length_c                   5.671
_cell_volume                     745.016
_database_code_amcsd             0002884
_exptl_crystal_density_diffrn    4.281
_cod_original_formula_sum
'Si1.88 Al4.87 Fe1.72 Li.06 Zn.02 Mn.02 Mg.21 O12'
_cod_database_code               9002795
loop_
_space_group_symop_operation_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 0.13406 0.16600 0.25000 0.94000 0.00720
AlT1 0.13406 0.16600 0.25000 0.06000 0.00720
FeT2 0.39250 0.00000 0.25000 0.84000 0.01730
LiT2 0.39250 0.00000 0.25000 0.03000 0.01730
ZnT2 0.39250 0.00000 0.25000 0.01000 0.01730
MnT2 0.39250 0.00000 0.25000 0.01000 0.01730
AlM1 0.50000 0.17520 0.00000 0.97000 0.00770
FeM1 0.50000 0.17520 0.00000 0.01000 0.00770
MgM1 0.50000 0.17520 0.00000 0.02000 0.00770
AlM2 0.26330 0.41050 0.25000 0.97000 0.00860
FeM2 0.26330 0.41050 0.25000 0.01000 0.00860
MgM2 0.26330 0.41050 0.25000 0.02000 0.00860
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 0.02000
ZnM4 0.50000 0.00000 0.00000 0.01000 0.02000
LiM4 0.50000 0.00000 0.00000 0.03000 0.02000
MnM4 0.50000 0.00000 0.00000 0.01000 0.02000
O1 0.23490 0.00000 0.96580 1.00000 0.01050
O2 0.25500 0.16130 0.01530 1.00000 0.00840
O3 0.00160 0.08910 0.25000 1.00000 0.01070
O4 0.02130 0.24920 0.25000 1.00000 0.00860
O5 0.52680 0.10010 0.25000 1.00000 0.00830