data_global
_chemical_name_mineral 'Pseudobrookite'
loop_
_publ_author_name
'Yang H'
'Hazen R M'
_journal_name_full 'American Mineralogist'
_journal_volume 84 
_journal_year 1999
_journal_page_first 130
_journal_page_last 137
_publ_section_title
;
 Comparative high-pressure crystal chemistry of karrooite, MgTi2O5, with
 different ordering states
 Sample P600, x(Ti) in M1 = .070, P = 4.34 GPa
;
_database_code_amcsd 0002077
_chemical_formula_sum '(Mg Ti2) O5'
_cell_length_a 9.6349
_cell_length_b 9.9143
_cell_length_c 3.7168
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 355.041
_exptl_crystal_density_diffrn      3.743
_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
Mg1   0.80440   0.25000   0.00000   0.93000   0.00557
Ti1   0.80440   0.25000   0.00000   0.07000   0.00557
Ti2   0.13360   0.43340   0.00000   0.96500   0.00443
Mg2   0.13360   0.43340   0.00000   0.03500   0.00443
O1   0.22020   0.25000   0.00000   1.00000   0.00595
O2   0.04650   0.88560   0.00000   1.00000   0.00735
O3   0.31420   0.93790   0.00000   1.00000   0.00684