#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000583.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_9000583
loop_
_publ_author_name
'Wechsler, B. A.'
_publ_section_title
;
 Cation distribution and high-temperature crystal chemistry of armalcolite
 sample Arm-C, T = 400 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              913
_journal_page_last               920
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Fe0.5 Mg0.5 O5 Ti2'
_chemical_name_mineral           Armalcolite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.7655
_cell_length_b                   10.0762
_cell_length_c                   3.7429
_cell_formula_units_Z            4
_cell_volume                     368.298
_database_code_amcsd             0000594
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    3.892
_cod_original_formula_sum        '(Fe.5 Mg.5) Ti2 O5'
_cod_database_code               9000583
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2+y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,y,1/2-z
-x,-y,z
1/2-x,-y,1/2+z
x,1/2-y,z
1/2+x,1/2-y,1/2+z
-x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.01348 0.01337 0.02200 0.00000 0.00000 0.00000
Mg1 0.01348 0.01337 0.02200 0.00000 0.00000 0.00000
Ti 0.00957 0.01353 0.01568 -0.00015 0.00000 0.00000
O1 0.02126 0.01080 0.02044 0.00000 0.00000 0.00000
O2 0.00870 0.01183 0.03591 0.00050 0.00000 0.00000
O3 0.01353 0.02160 0.01419 0.00050 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.80806 0.25000 0.00000 0.50000
Mg1 0.80806 0.25000 0.00000 0.50000
Ti 0.13394 0.43374 0.00000 1.00000
O1 0.21820 0.25000 0.00000 1.00000
O2 0.04580 0.88620 0.00000 1.00000
O3 0.31460 0.93850 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000594
