#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013765.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_9013765
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: DER/1 Locality: Derivo, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Derivo, Italy'
_chemical_formula_sum
'Al4.491 Fe0.891 H0.75 Li0.028 Mg0.178 O12 Si1.88 Zn0.008'
_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                 90.120
_cell_angle_gamma                90
_cell_length_a                   7.8710
_cell_length_b                   16.62399
_cell_length_c                   5.6605
_cell_formula_units_Z            4
_cell_volume                     740.660
_database_code_amcsd             0005327
_exptl_crystal_density_diffrn    3.780
_cod_original_formula_sum
'O12 Si1.88 Al4.491 Fe.891 Mg.178 Li.028 Zn.008 H.75'
_cod_database_code               9013765
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 0.23375 0.00000 0.96346 1.00000 ?
O2 0.23576 0.00000 0.53335 1.00000 ?
O3 0.25546 0.16135 0.01519 1.00000 ?
O4 0.25461 0.16118 0.48408 1.00000 ?
O5 0.00153 0.08877 0.24686 1.00000 ?
O6 0.02118 0.24924 0.24978 1.00000 ?
O7 0.52696 0.10033 0.24972 1.00000 ?
Si1 0.13412 0.16604 0.24903 0.94000 ?
Al1 0.13412 0.16604 0.24903 0.06000 ?
Fe1 0.39189 0.00000 0.24811 0.84000 ?
Mg1 0.39189 0.00000 0.24811 0.06500 ?
Li1 0.39189 0.00000 0.24811 0.02800 ?
Zn1 0.39189 0.00000 0.24811 0.00800 ?
Al3 0.50000 0.17536 0.00000 0.97000 ?
Mg3 0.50000 0.17536 0.00000 0.03000 ?
Al4 0.50000 0.17522 0.50000 0.97000 ?
Mg4 0.50000 0.17522 0.50000 0.03000 ?
Al5 0.26309 0.41041 0.25118 0.97800 ?
Mg5 0.26309 0.41041 0.25118 0.01400 ?
Fe5 0.26309 0.41041 0.25118 0.00800 ?
Al6 0.00000 0.00000 0.00000 0.56000 ?
Mg6 0.00000 0.00000 0.00000 0.03000 ?
Al7 0.00000 0.00000 0.50000 0.39000 ?
Mg7 0.00000 0.00000 0.50000 0.02000 ?
Fe8 0.50000 0.00000 0.00000 0.04500 0.01044
Fe9 0.50000 0.00000 0.50000 0.02500 0.01256
H1 0.12500 0.00000 0.05000 0.35000 0.05750
H2 0.12500 0.00000 0.45000 0.40000 0.01570
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005327
