data_[Ti2Mn2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4453]
_cell_length_b [4.5678]
_cell_length_c [5.4314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiMnO4]
_chemical_formula_sum '[Ti2 Mn2 O8]'
_cell_volume [123.3281]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ti  Ti0  2  0.5000  0.0000  0.5000  1
  Mn  Mn1  2  0.0000  0.0000  0.0000  1
  O  O2  4  0.1501  0.1999  0.3461  1
  O  O3  4  0.3445  0.6872  0.6490  1
]