#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013740.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_9013740
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/5 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
'Al4.495 Fe0.781 H1.04 Li0.1 Mg0.056 O12 Si1.92'
_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                 90.226
_cell_angle_gamma                90
_cell_length_a                   7.8647
_cell_length_b                   16.6081
_cell_formula_units_Z            4
_cell_length_c                   5.6511
_cell_volume                     738.128
_database_code_amcsd             0005302
_exptl_crystal_density_diffrn    3.725
_cod_original_formula_sum        'O12 Si1.92 Al4.495 Fe.781 Li.1 Mg.056 H1.04'
_cod_database_code               9013740
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 0.23197 0.00000 0.96278 1.00000 ?
O2 0.23589 0.00000 0.53283 1.00000 ?
O3 0.25578 0.16199 0.01416 1.00000 ?
O4 0.25477 0.16127 0.48390 1.00000 ?
O5 0.00212 0.08891 0.24298 1.00000 ?
O6 0.02093 0.24954 0.25039 1.00000 ?
O7 0.52750 0.10007 0.24900 1.00000 ?
Si1 0.13433 0.16625 0.24788 0.96000 ?
Al1 0.13433 0.16625 0.24788 0.04000 ?
Fe1 0.39526 0.00000 0.24796 0.61000 ?
Li1 0.39526 0.00000 0.24796 0.10000 ?
Al2 0.39526 0.00000 0.24796 0.05000 ?
Mg1 0.39526 0.00000 0.24796 0.04000 ?
Al3 0.50000 0.17490 0.00000 0.98000 ?
Fe3 0.50000 0.17490 0.00000 0.01200 ?
Mg2 0.50000 0.17490 0.00000 0.00800 ?
Al4 0.50000 0.17434 0.50000 0.98000 ?
Fe4 0.50000 0.17434 0.50000 0.01200 ?
Mg3 0.50000 0.17434 0.50000 0.00800 ?
Al5 0.26433 0.41005 0.25136 0.99000 ?
Fe5 0.26458 0.41005 0.25136 0.01000 ?
Al6 0.00000 0.00000 0.00000 0.60000 ?
Fe6 0.00000 0.00000 0.00000 0.03000 ?
Al7 0.00000 0.00000 0.50000 0.25000 ?
Fe7 0.00000 0.00000 0.50000 0.01500 ?
Fe8 0.50000 0.00000 0.00000 0.18000 0.00893
Fe9 0.50000 0.00000 0.50000 0.03000 0.00789
H1 0.12500 0.00000 0.44500 1.00000 0.03217
H2 0.12500 0.00000 0.05500 0.04000 0.03217
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005302
