#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013771.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_9013771
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: MAR/5g Locality: Ticino River, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Ticino River, Italy'
_chemical_formula_sum
'Al4.525 Fe0.767 H0.75 Li0.035 Mg0.186 O12 Si1.894 Zn0.025'
_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                 90.159
_cell_angle_gamma                90
_cell_length_a                   7.8667
_cell_length_b                   16.6113
_cell_length_c                   5.6543
_cell_formula_units_Z            4
_cell_volume                     738.879
_database_code_amcsd             0005333
_exptl_crystal_density_diffrn    3.751
_cod_original_formula_sum
'O12 Si1.894 Al4.525 Fe.767 Mg.186 Li.035 Zn.025 H.75'
_cod_database_code               9013771
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 0.23324 0.00000 0.96352 1.00000 ?
O2 0.23564 0.00000 0.53355 1.00000 ?
O3 0.25564 0.16165 0.01487 1.00000 ?
O4 0.25482 0.16131 0.48407 1.00000 ?
O5 0.00189 0.08900 0.24571 1.00000 ?
O6 0.02142 0.24943 0.25007 1.00000 ?
O7 0.52740 0.10001 0.24939 1.00000 ?
Si1 0.13424 0.16621 0.24896 0.94700 ?
Al1 0.13424 0.16621 0.24896 0.05300 ?
Fe1 0.39325 0.00000 0.24807 0.65000 ?
Mg1 0.39325 0.00000 0.24807 0.10500 ?
Li1 0.39325 0.00000 0.24807 0.03500 ?
Zn1 0.39325 0.00000 0.24807 0.02500 ?
Al2 0.39325 0.00000 0.24807 0.07000 ?
Al3 0.50000 0.17507 0.00000 0.96700 ?
Mg3 0.50000 0.17507 0.00000 0.02300 ?
Fe3 0.50000 0.17507 0.00000 0.01000 ?
Al4 0.50000 0.17466 0.50000 0.96700 ?
Mg4 0.50000 0.17466 0.50000 0.02300 ?
Fe4 0.50000 0.17466 0.50000 0.01000 ?
Al5 0.26378 0.41031 0.25145 0.96900 ?
Mg5 0.26378 0.41031 0.25145 0.00600 ?
Fe5 0.26378 0.41031 0.25145 0.02500 ?
Al6 0.00000 0.00000 0.00000 0.60000 ?
Mg6 0.00000 0.00000 0.00000 0.03000 ?
Al7 0.00000 0.00000 0.50000 0.35500 ?
Mg7 0.00000 0.00000 0.50000 0.01500 ?
Fe8 0.50000 0.00000 0.00000 0.05500 0.00884
Fe9 0.50000 0.00000 0.50000 0.04000 0.02482
H1 0.12500 0.00000 0.05000 0.35000 0.01381
H2 0.12500 0.00000 0.45000 0.40000 0.00013
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005333
