#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013774.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_9013774
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/8 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
'Al4.481 Fe0.703 H0.75 Li0.04 Mg0.193 O12 Si1.9 Zn0.135'
_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                 90.219
_cell_angle_gamma                90
_cell_length_a                   7.8692
_cell_length_b                   16.60719
_cell_length_c                   5.6576
_cell_formula_units_Z            4
_cell_volume                     739.360
_database_code_amcsd             0005336
_exptl_crystal_density_diffrn    3.774
_cod_original_formula_sum
'O12 Si1.9 Al4.481 Fe.703 Mg.193 Zn.135 Li.04 H.75'
_cod_database_code               9013774
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 0.23339 0.00000 0.96277 1.00000 ?
O2 0.23640 0.00000 0.53212 1.00000 ?
O3 0.25566 0.16152 0.01540 1.00000 ?
O4 0.25422 0.16122 0.48370 1.00000 ?
O5 0.00165 0.08903 0.24470 1.00000 ?
O6 0.02168 0.24932 0.24941 1.00000 ?
O7 0.52718 0.09990 0.24931 1.00000 ?
Si1 0.13410 0.16613 0.24826 0.95000 ?
Al1 0.13410 0.16613 0.24826 0.05000 ?
Fe1 0.39184 0.00000 0.24624 0.62000 ?
Mg1 0.39184 0.00000 0.24624 0.11000 ?
Zn1 0.39184 0.00000 0.24624 0.13500 ?
Li1 0.39184 0.00000 0.24624 0.04000 ?
Al3 0.50000 0.17498 0.00000 0.97200 ?
Mg3 0.50000 0.17498 0.00000 0.02300 ?
Fe3 0.50000 0.17498 0.00000 0.00500 ?
Al4 0.50000 0.17484 0.50000 0.97200 ?
Mg4 0.50000 0.17484 0.50000 0.02300 ?
Fe4 0.50000 0.17484 0.50000 0.00500 ?
Al5 0.26323 0.41049 0.25193 0.98000 ?
Mg5 0.26323 0.41049 0.25193 0.00700 ?
Fe5 0.26323 0.41049 0.25193 0.01300 ?
Al6 0.00000 0.00000 0.00000 0.63000 ?
Mg6 0.00000 0.00000 0.00000 0.03000 ?
Al7 0.00000 0.00000 0.50000 0.32500 ?
Mg7 0.00000 0.00000 0.50000 0.01500 ?
Fe8 0.50000 0.00000 0.00000 0.07000 0.01234
Fe9 0.50000 0.00000 0.50000 0.02500 0.01763
H1 0.12500 0.00000 0.05000 0.40000 0.00241
H2 0.12500 0.00000 0.45000 0.35000 0.00887
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005336
