#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004302.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_9004302
loop_
_publ_author_name
'Caucia, F.'
'Callegari, A.'
'Oberti, R.'
'Ungaretti, L.'
'Hawthorne, F. C.'
_publ_section_title
;
 Structural aspects of oxidation-dehydrogenation in staurolite
 Sample: T = 700 C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              477
_journal_page_last               489
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Al4.82 Fe0.83 H Mg0.19 O12 Si1.9 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                 90.00
_cell_angle_gamma                90
_cell_length_a                   7.867
_cell_length_b                   16.619
_cell_length_c                   5.625
_cell_formula_units_Z            4
_cell_volume                     735.422
_database_code_amcsd             0005375
_diffrn_ambient_temperature      973.15
_exptl_crystal_density_diffrn    3.866
_cod_original_formula_sum        'Si1.9 Al4.82 Fe.83 Mg.19 Zn.01 O12 H'
_cod_database_code               9004302
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
SiT1 0.13470 0.16720 0.25002 0.95000 0.00481
AlT1 0.13470 0.16720 0.25002 0.05000 0.00481
FeT2 0.38248 0.00000 0.25001 0.50000 0.01051
AlT2 0.38248 0.00000 0.25001 0.16000 0.01051
MgT2 0.38248 0.00000 0.25001 0.08000 0.01051
ZnT2 0.38248 0.00000 0.25001 0.01000 0.01051
FeT3 0.12508 0.00000 0.24989 0.06000 0.00557
AlT3 0.12508 0.00000 0.24989 0.11000 0.00557
AlM1A 0.50000 0.17407 0.00000 0.97000 0.00507
MgM1A 0.50000 0.17407 0.00000 0.01000 0.00507
FeM1A 0.50000 0.17407 0.00000 0.02000 0.00507
AlM1B 0.50000 0.17407 0.50000 0.97000 0.00519
MgM1B 0.50000 0.17407 0.50000 0.01000 0.00519
FeM1B 0.50000 0.17407 0.50000 0.02000 0.00519
AlM2 0.26365 0.41202 0.25000 0.94000 0.00684
FeM2 0.26365 0.41202 0.25000 0.06000 0.00684
AlM3A 0.00000 0.00000 0.00000 0.63000 0.00608
MgM3A 0.00000 0.00000 0.00000 0.04000 0.00608
FeM3A 0.00000 0.00000 0.00000 0.06000 0.00608
AlM3B 0.00000 0.00000 0.50000 0.63000 0.00621
MgM3B 0.00000 0.00000 0.50000 0.04000 0.00621
FeM3B 0.00000 0.00000 0.50000 0.06000 0.00621
FeM4A 0.50000 0.00000 0.00000 0.05000 0.01077
MgM4A 0.50000 0.00000 0.00000 0.05000 0.01077
FeM4B 0.50000 0.00000 0.50000 0.05000 0.01089
MgM4B 0.50000 0.00000 0.50000 0.05000 0.01089
O1A 0.23706 0.00000 0.96789 0.50000 0.01064
O-H1A 0.23706 0.00000 0.96789 0.50000 0.01064
O1B 0.23697 0.00000 0.53201 0.50000 0.01064
O-H1B 0.23697 0.00000 0.53201 0.50000 0.01064
O2A 0.25556 0.16179 0.01475 1.00000 0.00583
O2B 0.25553 0.16181 0.48524 1.00000 0.00583
O3 0.00258 0.09003 0.25000 1.00000 0.00874
O4 0.02143 0.24994 0.25002 1.00000 0.00570
O5 0.52524 0.09861 0.24996 1.00000 0.00595
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005375
