#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000580.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_9000580
loop_
_publ_author_name
'Wechsler, B. A.'
_publ_section_title
;
 Cation distribution and high-temperature crystal chemistry of armalcolite
 sample Arm-E, T = 24 deg C, after annealing
;
_journal_name_full               'American Mineralogist'
_journal_page_first              913
_journal_page_last               920
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Fe0.044 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                   9.745
_cell_length_b                   10.0625
_cell_length_c                   3.7422
_cell_formula_units_Z            4
_cell_volume                     366.957
_database_code_amcsd             0000591
_diffrn_ambient_temperature      297.15
_exptl_crystal_density_diffrn    3.446
_exptl_crystal_thermal_history   '24 deg C, after annealing'
_cod_original_formula_sum        'Mg.5 Ti2 Fe.044 O5'
_cod_database_code               9000580
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
Mg1 0.00818 0.00821 0.00823 0.00000 0.00000 0.00000
Ti1 0.00818 0.00821 0.00823 0.00000 0.00000 0.00000
Fe2 0.00659 0.00718 0.00546 -0.00020 0.00000 0.00000
Mg2 0.00659 0.00718 0.00546 -0.00020 0.00000 0.00000
Ti2 0.00659 0.00718 0.00546 -0.00020 0.00000 0.00000
O1 0.01251 0.00769 0.00851 0.00000 0.00000 0.00000
O2 0.00818 0.00616 0.01433 -0.00035 0.00000 0.00000
O3 0.00818 0.01231 0.00319 0.00030 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.80614 0.25000 0.00000 0.45600
Ti1 0.80614 0.25000 0.00000 0.08800
Fe2 0.13370 0.43322 0.00000 0.02200
Mg2 0.13370 0.43322 0.00000 0.02200
Ti2 0.13370 0.43322 0.00000 0.95600
O1 0.21410 0.25000 0.00000 1.00000
O2 0.04550 0.88660 0.00000 1.00000
O3 0.31410 0.93970 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000591
