#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013777.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_9013777
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: BARR888 Locality: Barrhorn, Switzerland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Barrhorn, Switzerland'
_chemical_formula_sum
'Al4.474 Fe0.088 Li0.128 Mg0.047 O12 Si1.992 Zn0.613'
_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                 90.000
_cell_angle_gamma                90
_cell_length_a                   7.8533
_cell_length_b                   16.5344
_cell_length_c                   5.6387
_cell_formula_units_Z            4
_cell_volume                     732.183
_database_code_amcsd             0005339
_exptl_crystal_density_diffrn    3.771
_cod_original_formula_sum
'O12 Si1.992 Al4.474 Mg.047 Zn.613 Li.128 Fe.088'
_cod_database_code               9013777
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 0.23392 0.00000 0.96709 1.00000 ?
O2 0.23431 0.00000 0.53205 1.00000 ?
O3 0.25505 0.16164 0.01549 1.00000 ?
O4 0.25514 0.16167 0.48460 1.00000 ?
O5 0.00178 0.08902 0.24928 1.00000 ?
O6 0.02145 0.24994 0.25009 1.00000 ?
O7 0.52691 0.09880 0.25027 1.00000 ?
Si1 0.13403 0.16646 0.24996 0.99600 ?
Al1 0.13403 0.16646 0.24996 0.00400 ?
Mg1 0.38912 0.00000 0.24954 0.04700 ?
Zn1 0.38912 0.00000 0.24954 0.61300 ?
Li1 0.38912 0.00000 0.24954 0.12800 ?
Al2 0.38912 0.00000 0.24954 0.04300 ?
Al3 0.50000 0.17363 0.00000 0.99400 ?
Fe3 0.50000 0.17363 0.00000 0.00600 ?
Al4 0.50000 0.17368 0.50000 0.99400 ?
Fe4 0.50000 0.17368 0.50000 0.00600 ?
Al5 0.26330 0.41038 0.25012 0.98600 ?
Fe5 0.26330 0.41038 0.25012 0.01400 ?
Al6 0.00000 0.00000 0.00000 0.46300 ?
Al7 0.00000 0.00000 0.50000 0.46300 ?
Fe8 0.50000 0.00000 0.00000 0.04800 0.01407
Fe9 0.50000 0.00000 0.50000 0.04800 0.01286
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005339
