#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013760.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_9013760
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: PIO/13 Locality: Brazil
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        Brazil
_chemical_formula_sum
'Al4.495 Fe0.859 H0.75 Li0.023 Mg0.221 O12 Si1.87 Zn0.02'
_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                 90.028
_cell_angle_gamma                90
_cell_length_a                   7.8650
_cell_length_b                   16.60899
_cell_length_c                   5.6560
_cell_formula_units_Z            4
_cell_volume                     738.842
_database_code_amcsd             0005322
_exptl_crystal_density_diffrn    3.788
_cod_original_formula_sum
'O12 Si1.87 Al4.495 Fe.859 Mg.221 Li.023 Zn.02 H.75'
_cod_database_code               9013760
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 0.23398 0.00000 0.96441 1.00000 ?
O2 0.23443 0.00000 0.53467 1.00000 ?
O3 0.25512 0.16135 0.01554 1.00000 ?
O4 0.25500 0.16132 0.48425 1.00000 ?
O5 0.00158 0.08887 0.24906 1.00000 ?
O6 0.02148 0.24930 0.25006 1.00000 ?
O7 0.52690 0.10014 0.24990 1.00000 ?
Si1 0.13415 0.16609 0.24975 0.93500 ?
Al1 0.13415 0.16609 0.24975 0.06500 ?
Fe1 0.39136 0.00000 0.24952 0.78000 ?
Mg1 0.39136 0.00000 0.24952 0.13000 ?
Li1 0.39136 0.00000 0.24952 0.02300 ?
Zn1 0.39136 0.00000 0.24952 0.02000 ?
Al3 0.50000 0.17514 0.00000 0.96500 ?
Mg3 0.50000 0.17514 0.00000 0.02500 ?
Fe3 0.50000 0.17514 0.00000 0.01000 ?
Al4 0.50000 0.17510 0.50000 0.96500 ?
Mg4 0.50000 0.17510 0.50000 0.02500 ?
Fe4 0.50000 0.17510 0.50000 0.01000 ?
Al5 0.26313 0.41051 0.25031 0.98000 ?
Mg5 0.26313 0.41051 0.25031 0.00800 ?
Fe5 0.26313 0.41051 0.25031 0.01200 ?
Al6 0.00000 0.00000 0.00000 0.49000 ?
Mg6 0.00000 0.00000 0.00000 0.02500 ?
Al7 0.00000 0.00000 0.50000 0.46000 ?
Mg7 0.00000 0.00000 0.50000 0.02500 ?
Fe8 0.50000 0.00000 0.00000 0.04000 0.01178
Fe9 0.50000 0.00000 0.50000 0.03000 0.01106
H1 0.12500 0.00000 0.05000 0.40000 0.01089
H2 0.12500 0.00000 0.45500 0.35000 0.02140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005322
