data_[Mn2Ni1O3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1319]
_cell_length_b [3.1319]
_cell_length_c [7.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mn2NiO3]
_chemical_formula_sum '[Mn2 Ni1 O3]'
_cell_volume [64.6019]
_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
[
  Mn  Mn0  2  0.3333  0.6667  0.3265  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  O  O2  2  0.3333  0.6667  0.8461  1.0
  O  O3  1  0.0000  0.0000  0.5000  1.0
]