#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013738.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_9013738
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: 71-62R/1 Locality: Black Mountains, New Hampshire,
 USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Black Mountains, New Hampshire, USA'
_chemical_formula_sum            'Al4.53 Fe0.768 Li0.1 Mg0.05 O12 Si1.91'
_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                 90.093
_cell_angle_gamma                90
_cell_length_a                   7.8628
_cell_length_b                   16.6128
_cell_length_c                   5.65004
_cell_formula_units_Z            4
_cell_volume                     738.025
_database_code_amcsd             0005300
_exptl_crystal_density_diffrn    3.714
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'O12 Si1.91 Al4.53 Fe.768 Li.1 Mg.05'
_cod_database_code               9013738
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 0.23317 0.00000 0.96432 1.00000 ?
O2 0.23451 0.00000 0.53428 1.00000 ?
O3 0.25543 0.16175 0.01485 1.00000 ?
O4 0.25527 0.16144 0.48415 1.00000 ?
O5 0.00230 0.08919 0.24739 1.00000 ?
O6 0.02108 0.24953 0.25014 1.00000 ?
O7 0.52791 0.10009 0.24957 1.00000 ?
Si1 0.13425 0.16631 0.24921 0.95500 ?
Al1 0.13425 0.16631 0.24921 0.04500 ?
Fe1 0.39579 0.00000 0.24935 0.58000 ?
Li1 0.39579 0.00000 0.24935 0.10000 ?
Al2 0.39579 0.00000 0.24935 0.08000 ?
Mg1 0.39579 0.00000 0.24935 0.04000 ?
Al3 0.50000 0.17488 0.00000 0.98500 ?
Fe2 0.50000 0.17488 0.00000 0.01500 ?
Al4 0.50000 0.17447 0.50000 0.98500 ?
Fe3 0.50000 0.17447 0.50000 0.01500 ?
Al5 0.26458 0.41003 0.25092 0.97500 ?
Fe4 0.26458 0.41003 0.25092 0.02500 ?
Al6 0.00000 0.00000 0.00000 0.53000 ?
Mg2 0.00000 0.00000 0.00000 0.01200 ?
Al7 0.00000 0.00000 0.50000 0.35000 ?
Mg3 0.00000 0.00000 0.50000 0.00800 ?
Fe5 0.50000 0.00000 0.00000 0.14000 0.00887
Fe6 0.50000 0.00000 0.50000 0.07500 0.00861
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005300
