data_[Ba3Ti2Mn1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P-3m1]
_cell_length_a [5.9263]
_cell_length_b [5.9263]
_cell_length_c [7.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Ti2MnO8]
_chemical_formula_sum '[Ba3 Ti2 Mn1 O8]'
_cell_volume [230.3298]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  2  0.3333  0.6667  0.3475  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  2  0.3333  0.6667  0.7813  1.0
  Mn  Mn3  1  0.0000  0.0000  0.5000  1.0
  O  O4  6  0.1685  0.3370  0.6842  1.0
  O  O5  2  0.3333  0.6667  0.0175  1.0
]