data_global
_chemical_name_mineral 'Armalcolite'
loop_
_publ_author_name
'Wechsler B A'
'Von Dreele R B'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 45 
_journal_year 1989
_journal_page_first 542
_journal_page_last 549
_publ_section_title
;
 Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron
 powder diffraction
 Sample: T = 973 K
;
_database_code_amcsd 0009835
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Mg.999 Ti2.001) O5'
_cell_length_a 9.7289
_cell_length_b 10.0057
_cell_length_c 3.7416
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 364.224
_exptl_crystal_density_diffrn      3.649
_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
_atom_site_U_iso_or_equiv
MgM1   0.19521   0.25000   0.00000   0.78700   0.00580
TiM1   0.19521   0.25000   0.00000   0.21300   0.00580
MgM2   0.13255   0.56474   0.00000   0.10600   0.00350
TiM2   0.13255   0.56474   0.00000   0.89400   0.00350
O1   0.77696   0.25000   0.00000   1.00000   0.00810
O2   0.04606   0.11407   0.00000   1.00000   0.00820
O3   0.31332   0.06499   0.00000   1.00000   0.00680