#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013754.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_9013754
loop_
_publ_author_name
'Hawthorne, F. C.'
'Ungaretti, L.'
'Oberti, R.'
'Caucia, F.'
'Callegari, A.'
_publ_section_title
;The crystal chemistry of staurolite. I. Crystal structure and site
 populations Sample Code: MOT/2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_formula_sum
'Al4.512 Fe0.898 H0.75 Li0.02 Mg0.169 O12 Si1.86'
_chemical_name_mineral           Staurolite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.000
_cell_angle_gamma                90
_cell_length_a                   7.8678
_cell_length_b                   16.6189
_cell_length_c                   5.6582
_cell_volume                     739.833
_cell_formula_units_Z            4
_database_code_amcsd             0005316
_exptl_crystal_density_diffrn    3.781
_cod_original_formula_sum        'O12 Si1.86 Al4.512 Fe.898 Li.02 Mg.169 H.75'
_cod_database_code               9013754
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
O1 0.23436 0.00000 0.96445 1.00000 ?
O2 0.23458 0.00000 0.53491 1.00000 ?
O3 0.25521 0.16134 0.01549 1.00000 ?
O4 0.25513 0.16131 0.48437 1.00000 ?
O5 0.00140 0.08880 0.24963 1.00000 ?
O6 0.02154 0.24932 0.25002 1.00000 ?
O7 0.52696 0.10024 0.25007 1.00000 ?
Si1 0.13411 0.16609 0.24998 0.93000 ?
Al1 0.13411 0.16609 0.24998 0.07000 ?
Fe1 0.39167 0.00000 0.24993 0.80500 ?
Li1 0.39167 0.00000 0.24993 0.02000 ?
Mg1 0.39167 0.00000 0.24993 0.10500 ?
Al3 0.50000 0.17520 0.00000 0.96500 ?
Mg3 0.50000 0.15204 0.00000 0.02000 ?
Fe3 0.50000 0.17520 0.00000 0.01500 ?
Al4 0.50000 0.17516 0.50000 0.96500 ?
Mg4 0.50000 0.17516 0.50000 0.02000 ?
Fe4 0.50000 0.17516 0.50000 0.01500 ?
Al5 0.26320 0.41050 0.25003 0.98000 ?
Mg5 0.26320 0.41050 0.25003 0.00600 ?
Fe5 0.26320 0.41050 0.25003 0.01400 ?
Al6 0.00000 0.00000 0.00000 0.48500 ?
Mg6 0.00000 0.00000 0.00000 0.02000 ?
Al7 0.00000 0.00000 0.50000 0.48000 ?
Mg7 0.00000 0.00000 0.50000 0.00500 ?
Fe8 0.50000 0.00000 0.00000 0.03300 0.00860
Fe9 0.50000 0.00000 0.50000 0.03700 0.01225
H1 0.12500 0.00000 0.05000 0.75000 0.00443
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005316
