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 heating
;
_database_code_amcsd 0000593
_chemical_formula_sum 'Fe.499 Mg.499 Ti2 O5'
_cell_length_a 9.7697
_cell_length_b 10.0410
_cell_length_c 3.7473
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 367.601
_exptl_crystal_density_diffrn      3.898
_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
Fe1   0.80703   0.25000   0.00000   0.36700
Mg1   0.80703   0.25000   0.00000   0.36700
Ti1   0.80703   0.25000   0.00000   0.26600
Fe2   0.13428   0.43494   0.00000   0.06600
Mg2   0.13428   0.43494   0.00000   0.06600
Ti2   0.13428   0.43494   0.00000   0.86700
O1   0.22370   0.25000   0.00000   1.00000
O2   0.04540   0.88410   0.00000   1.00000
O3   0.31210   0.93510   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
Fe1 0.01160 0.00970 0.01224 0.00000 0.00000 0.00000
Mg1 0.01160 0.00970 0.01224 0.00000 0.00000 0.00000
Ti1 0.01160 0.00970 0.01224 0.00000 0.00000 0.00000
Fe2 0.01069 0.00817 0.00740 -0.00015 0.00000 0.00000
Mg2 0.01069 0.00817 0.00740 -0.00015 0.00000 0.00000
Ti2 0.01069 0.00817 0.00740 -0.00015 0.00000 0.00000
O1 0.01112 0.01583 0.00519 0.00000 0.00000 0.00000
O2 0.01547 0.01073 0.01067 0.00025 0.00000 0.00000
O3 0.01402 0.01430 0.00946 -0.00447 0.00000 0.00000