#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013769.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_9013769
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/15 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
'Al4.472 Fe0.847 H0.75 Li0.028 Mg0.191 O12 Si1.894 Zn0.023'
_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                 90.090
_cell_angle_gamma                90
_cell_length_a                   7.8666
_cell_length_b                   16.6198
_cell_length_c                   5.6581
_cell_formula_units_Z            4
_cell_volume                     739.747
_database_code_amcsd             0005331
_exptl_crystal_density_diffrn    3.774
_cod_original_formula_sum
'O12 Si1.894 Al4.472 Fe.847 Mg.191 Li.028 Zn.023 H.75'
_cod_database_code               9013769
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 0.23406 0.00000 0.96401 1.00000 ?
O2 0.23529 0.00000 0.53415 1.00000 ?
O3 0.25518 0.16149 0.01542 1.00000 ?
O4 0.25489 0.16130 0.48404 1.00000 ?
O5 0.00179 0.08905 0.24767 1.00000 ?
O6 0.02149 0.24923 0.25016 1.00000 ?
O7 0.52728 0.10026 0.24988 1.00000 ?
Si1 0.13417 0.16612 0.24913 0.94700 ?
Al1 0.13417 0.16612 0.24913 0.05300 ?
Fe1 0.39243 0.00000 0.24882 0.71000 ?
Mg1 0.39243 0.00000 0.24882 0.10500 ?
Li1 0.39243 0.00000 0.24882 0.02800 ?
Zn1 0.39243 0.00000 0.24882 0.02300 ?
Al2 0.39243 0.00000 0.24882 0.04300 ?
Al3 0.50000 0.17520 0.00000 0.96000 ?
Mg3 0.50000 0.17520 0.00000 0.02500 ?
Fe3 0.50000 0.17520 0.00000 0.01500 ?
Al4 0.50000 0.17501 0.50000 0.96000 ?
Mg4 0.50000 0.17501 0.50000 0.02500 ?
Fe4 0.50000 0.17501 0.50000 0.01500 ?
Al5 0.26367 0.41049 0.25082 0.96300 ?
Mg5 0.26367 0.41049 0.25082 0.00700 ?
Fe5 0.26367 0.41049 0.25082 0.03000 ?
Al6 0.00000 0.00000 0.00000 0.54000 ?
Mg6 0.00000 0.00000 0.00000 0.02500 ?
Al7 0.00000 0.00000 0.50000 0.41500 ?
Mg7 0.00000 0.00000 0.50000 0.02000 ?
Fe8 0.50000 0.00000 0.00000 0.05500 0.01046
Fe9 0.50000 0.00000 0.50000 0.04000 0.01520
H1 0.12500 0.00000 0.05000 0.40000 0.00013
H2 0.12500 0.00000 0.45000 0.35000 0.01089
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005331
