data_[Ni4Se4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2005]
_cell_length_b [7.6425]
_cell_length_c [6.3572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiSeO3]
_chemical_formula_sum '[Ni4 Se4 O12]'
_cell_volume [288.1645]
_cell_formula_units_Z [4]
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
[
  Ni  Ni0  4  0.2500  0.2500  0.0000  1.0
  Se  Se1  4  0.2078  0.5000  0.3228  1.0
  O  O2  8  0.0516  0.3113  0.2352  1.0
  O  O3  4  0.1635  0.0000  0.8891  1.0
]