#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004301.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_9004301
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 = 600 C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              477
_journal_page_last               489
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Al4.85 Fe0.86 Mg0.19 O9 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                 90.04
_cell_angle_gamma                90
_cell_length_a                   7.865
_cell_length_b                   16.612
_cell_length_c                   5.648
_cell_formula_units_Z            4
_cell_volume                     737.930
_database_code_amcsd             0005374
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.434
_cod_original_formula_sum        'Si1.9 Al4.85 Fe.86 Mg.19 Zn.01 O9'
_cod_database_code               9004301
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 0.13432 0.16631 0.24962 0.95000 0.00405
AlT1 0.13432 0.16631 0.24962 0.05000 0.00405
FeT2 0.38949 0.00000 0.24965 0.55000 0.01456
AlT2 0.38949 0.00000 0.24965 0.15000 0.01456
MgT2 0.38949 0.00000 0.24965 0.09000 0.01456
ZnT2 0.38949 0.00000 0.24965 0.01000 0.01456
FeT3 0.12856 0.00000 0.25020 0.04000 0.00494
AlT3 0.12856 0.00000 0.25020 0.10000 0.00494
AlM1A 0.50000 0.17480 0.00000 0.97000 0.00494
MgM1A 0.50000 0.17480 0.00000 0.01000 0.00494
FeM1A 0.50000 0.17480 0.00000 0.02000 0.00494
AlM1B 0.50000 0.17481 0.50000 0.97000 0.00494
MgM1B 0.50000 0.17481 0.50000 0.01000 0.00494
FeM1B 0.50000 0.17481 0.50000 0.02000 0.00494
AlM2 0.26355 0.41100 0.25035 0.94000 0.00671
FeM2 0.26355 0.41100 0.25035 0.06000 0.00671
AlM3A 0.00000 0.00000 0.00000 0.68000 0.00570
MgM3A 0.00000 0.00000 0.00000 0.04000 0.00570
FeM3A 0.00000 0.00000 0.00000 0.06000 0.00570
AlM3B 0.00000 0.00000 0.50000 0.68000 0.00557
MgM3B 0.00000 0.00000 0.50000 0.04000 0.00557
FeM3B 0.00000 0.00000 0.50000 0.06000 0.00557
FeM4A 0.50000 0.00000 0.00000 0.05000 0.01267
MgM4A 0.50000 0.00000 0.00000 0.04000 0.01267
FeM4B 0.50000 0.00000 0.50000 0.05000 0.01317
MgM4B 0.50000 0.00000 0.50000 0.04000 0.01317
O1A 0.23536 0.00000 0.96507 0.50000 0.00937
O1B 0.23581 0.00000 0.53402 0.50000 0.00975
O2A 0.25517 0.16153 0.01533 0.50000 0.00557
O2B 0.25482 0.16153 0.48456 0.50000 0.00557
O3 0.00196 0.08917 0.24895 1.00000 0.00811
O4 0.02150 0.24930 0.24974 1.00000 0.00545
O5 0.52677 0.09984 0.24991 1.00000 0.00545
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005374
