#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013756.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_9013756
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: MUS-AR/3 Locality: Pizzo Forno, Switzerland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_formula_sum
'Al4.488 Fe0.812 H0.75 Li0.02 Mg0.25 O12 Si1.88 Zn0.015'
_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                 90.057
_cell_angle_gamma                90
_cell_length_a                   7.8660
_cell_length_b                   16.61378
_cell_length_c                   5.6552
_cell_volume                     739.044
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    3.768
_cod_original_formula_sum
'O12 Si1.88 Al4.488 Fe.812 Mg.25 Li.02 Zn.015 H.75'
_cod_database_code               9013756
loop_
_symmetry_equiv_pos_as_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 0.23462 0.00000 0.96426 1.00000 ?
O2 0.23544 0.00000 0.53455 1.00000 ?
O3 0.25519 0.16145 0.01541 1.00000 ?
O4 0.25493 0.16136 0.48425 1.00000 ?
O5 0.00179 0.08899 0.25003 1.00000 ?
O6 0.02150 0.24932 0.25007 1.00000 ?
O7 0.52704 0.10007 0.24991 1.00000 ?
Si1 0.13413 0.16615 0.24958 0.94000 ?
Al1 0.13413 0.16615 0.24958 0.06000 ?
Fe1 0.39244 0.00000 0.24913 0.75000 ?
Mg1 0.39244 0.00000 0.24913 0.14000 ?
Li1 0.39244 0.00000 0.24913 0.02000 ?
Zn1 0.39244 0.00000 0.24913 0.01500 ?
Al3 0.50000 0.17511 0.00000 0.96000 ?
Mg3 0.50000 0.17511 0.00000 0.03000 ?
Fe3 0.50000 0.17511 0.00000 0.01000 ?
Al4 0.50000 0.17499 0.50000 0.96000 ?
Mg4 0.50000 0.17499 0.50000 0.03000 ?
Fe4 0.50000 0.17499 0.50000 0.01000 ?
Al5 0.26348 0.41042 0.25058 0.99000 ?
Mg5 0.26348 0.41042 0.25058 0.01000 ?
Al6 0.00000 0.00000 0.00000 0.52000 ?
Mg6 0.00000 0.00000 0.00000 0.03300 ?
Al7 0.00000 0.00000 0.50000 0.41500 ?
Mg7 0.00000 0.00000 0.50000 0.02700 ?
Fe8 0.50000 0.00000 0.00000 0.05000 0.01465
Fe9 0.50000 0.00000 0.50000 0.03500 0.01420
H1 0.12500 0.00000 0.05000 0.50000 0.24444
H2 0.12500 0.00000 0.45000 0.25000 0.39135
