#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013764.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_9013764
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/2 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
'Al4.48 Fe0.9 Li0.03 Mg0.18 O12 Si1.88 Zn0.01'
_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                 90.114
_cell_angle_gamma                90
_cell_length_a                   7.8723
_cell_length_b                   16.62259
_cell_length_c                   5.6619
_cell_formula_units_Z            4
_cell_volume                     740.904
_database_code_amcsd             0005326
_exptl_crystal_density_diffrn    3.776
_cod_original_formula_sum        'O12 Si1.88 Al4.48 Fe.9 Mg.18 Li.03 Zn.01'
_cod_database_code               9013764
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 0.23386 0.00000 0.96377 1.00000 ?
O2 0.23545 0.00000 0.53411 1.00000 ?
O3 0.25535 0.16140 0.01518 1.00000 ?
O4 0.25466 0.16121 0.48413 1.00000 ?
O5 0.00161 0.08870 0.24747 1.00000 ?
O6 0.02135 0.24924 0.24980 1.00000 ?
O7 0.52705 0.10028 0.24987 1.00000 ?
Si1 0.13413 0.16606 0.24915 0.94000 ?
Al1 0.13413 0.16606 0.24915 0.06000 ?
Fe1 0.39232 0.00000 0.24852 0.85000 ?
Mg1 0.39232 0.00000 0.24852 0.06000 ?
Li1 0.39232 0.00000 0.24852 0.03000 ?
Zn1 0.39232 0.00000 0.24852 0.01000 ?
Al3 0.50000 0.17528 0.00000 0.96500 ?
Mg3 0.50000 0.17528 0.00000 0.03000 ?
Fe3 0.50000 0.17528 0.00000 0.00500 ?
Al4 0.50000 0.17519 0.50000 0.96500 ?
Mg4 0.50000 0.17519 0.50000 0.03000 ?
Fe4 0.50000 0.17519 0.50000 0.00500 ?
Al5 0.26323 0.41039 0.25092 0.98000 ?
Mg5 0.26323 0.41039 0.25092 0.01500 ?
Fe5 0.26323 0.41039 0.25092 0.00500 ?
Al6 0.00000 0.00000 0.00000 0.54000 ?
Mg6 0.00000 0.00000 0.00000 0.03500 ?
Al7 0.00000 0.00000 0.50000 0.40000 ?
Mg7 0.00000 0.00000 0.50000 0.02500 ?
Fe8 0.50000 0.00000 0.00000 0.03500 0.00975
Fe9 0.50000 0.00000 0.50000 0.02500 0.01192
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005326
