data_global
_chemical_name_mineral 'Armalcolite'
loop_
_publ_author_name
'Wechsler B A'
_journal_name_full 'American Mineralogist'
_journal_volume 62 
_journal_year 1977
_journal_page_first 913
_journal_page_last 920
_publ_section_title
;
 Cation distribution and high-temperature crystal chemistry of armalcolite
 sample Arm-E, T = 24 deg C, after annealing
;
_database_code_amcsd 0000591
_chemical_formula_sum 'Mg.5 Ti2 Fe.044 O5'
_cell_length_a 9.745
_cell_length_b 10.0625
_cell_length_c 3.7422
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 366.957
_exptl_crystal_density_diffrn      3.446
_symmetry_space_group_name_H-M 'B b m m'
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_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_
_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