#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013749.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_9013749
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: 117189/7 Locality: Stratford, North Carolina, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Stratford, North Carolina, USA'
_chemical_formula_sum
'Al4.417 Fe0.593 Li0.015 Mg0.196 O12 Si1.92 Zn0.33'
_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                 90.128
_cell_angle_gamma                90
_cell_length_a                   7.8678
_cell_length_b                   16.6093
_cell_length_c                   5.6581
_cell_formula_units_Z            4
_cell_volume                     739.391
_database_code_amcsd             0005311
_exptl_crystal_density_diffrn    3.815
_cod_original_formula_sum
'O12 Si1.92 Al4.417 Fe.593 Zn.33 Li.015 Mg.196'
_cod_database_code               9013749
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 0.23456 0.00000 0.96412 1.00000 ?
O2 0.23597 0.00000 0.53292 1.00000 ?
O3 0.25526 0.16150 0.01529 1.00000 ?
O4 0.25481 0.16126 0.48397 1.00000 ?
O5 0.00126 0.08908 0.24685 1.00000 ?
O6 0.02190 0.24946 0.24969 1.00000 ?
O7 0.52666 0.09965 0.24976 1.00000 ?
Si1 0.13404 0.16616 0.24900 0.96000 ?
Al1 0.13404 0.16616 0.24900 0.04000 ?
Fe1 0.38942 0.00000 0.24780 0.53000 ?
Zn1 0.38942 0.00000 0.24780 0.33000 ?
Li1 0.38942 0.00000 0.24780 0.01500 ?
Mg1 0.38942 0.00000 0.24780 0.08000 ?
Al3 0.50000 0.17496 0.00000 0.96000 ?
Mg3 0.50000 0.17496 0.00000 0.03400 ?
Fe3 0.50000 0.17496 0.00000 0.00600 ?
Al4 0.50000 0.17494 0.50000 0.96000 ?
Mg4 0.50000 0.17494 0.50000 0.03400 ?
Fe4 0.50000 0.17494 0.50000 0.00600 ?
Al5 0.26313 0.41054 0.25120 0.97200 ?
Mg5 0.26313 0.41054 0.25120 0.01500 ?
Fe5 0.26313 0.41054 0.25120 0.01300 ?
Al6 0.00000 0.00000 0.00000 0.56000 ?
Mg6 0.00000 0.00000 0.00000 0.02000 ?
Al7 0.00000 0.00000 0.50000 0.38500 ?
Mg7 0.00000 0.00000 0.50000 0.01500 ?
Fe8 0.50000 0.00000 0.00000 0.03500 0.01472
Fe9 0.50000 0.00000 0.50000 0.01500 0.01798
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005311
