#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013772.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_9013772
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: MAR/2 Locality: Ticino River, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Ticino River, Italy'
_chemical_formula_sum
'Al4.532 Fe0.822 H0.75 Mg0.165 O12 Si1.894 Zn0.01'
_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                 90.169
_cell_angle_gamma                90
_cell_length_a                   7.8639
_cell_length_b                   16.6189
_cell_length_c                   5.6589
_cell_formula_units_Z            4
_cell_volume                     739.555
_database_code_amcsd             0005334
_exptl_crystal_density_diffrn    3.761
_cod_original_formula_sum
'O12 Si1.894 Al4.532 Fe.822 Mg.165 Zn.01 H.75'
_cod_database_code               9013772
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 0.23340 0.00000 0.96302 1.00000 ?
O2 0.23618 0.00000 0.53372 1.00000 ?
O3 0.25552 0.16153 0.01537 1.00000 ?
O4 0.25437 0.16126 0.48387 1.00000 ?
O5 0.00177 0.08894 0.24523 1.00000 ?
O6 0.02154 0.24918 0.24963 1.00000 ?
O7 0.52700 0.10039 0.24952 1.00000 ?
Si1 0.13413 0.16602 0.24851 0.94700 ?
Al1 0.13413 0.16602 0.24851 0.05300 ?
Fe1 0.39198 0.00000 0.24777 0.69000 ?
Mg1 0.39198 0.00000 0.24777 0.09500 ?
Zn1 0.39198 0.00000 0.24777 0.01000 ?
Al2 0.39198 0.00000 0.24777 0.13000 ?
Al3 0.50000 0.17527 0.00000 0.97200 ?
Mg3 0.50000 0.17527 0.00000 0.02000 ?
Fe3 0.50000 0.17527 0.00000 0.00800 ?
Al4 0.50000 0.17510 0.50000 0.97200 ?
Mg4 0.50000 0.17510 0.50000 0.02000 ?
Fe4 0.50000 0.17510 0.50000 0.00800 ?
Al5 0.26336 0.41067 0.25170 0.97100 ?
Mg5 0.26336 0.41067 0.25170 0.00500 ?
Fe5 0.26336 0.41067 0.25170 0.02400 ?
Al6 0.00000 0.00000 0.00000 0.52000 ?
Mg6 0.00000 0.00000 0.00000 0.02500 ?
Fe6 0.00000 0.00000 0.00000 0.03800 ?
Al7 0.00000 0.00000 0.50000 0.30000 ?
Mg7 0.00000 0.00000 0.50000 0.01500 ?
Fe7 0.00000 0.00000 0.50000 0.02300 ?
Fe8 0.50000 0.00000 0.00000 0.05500 0.00951
Fe9 0.50000 0.00000 0.50000 0.02000 0.02282
H1 0.12500 0.00000 0.05000 0.35000 0.02862
H2 0.12500 0.00000 0.45000 0.40000 0.01456
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005334
