data_[Ni2Se2O8]
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 [Pmn2_1]
_cell_length_a [5.9200]
_cell_length_b [4.9927]
_cell_length_c [4.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NiSeO4]
_chemical_formula_sum '[Ni2 Se2 O8]'
_cell_volume [143.1800]
_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
[
  Ni  Ni0  2  0.0000  0.0459  0.9494  1.0
  Se  Se1  2  0.0000  0.6548  0.5246  1.0
  O  O2  4  0.2184  0.8296  0.6698  1.0
  O  O3  2  0.0000  0.3422  0.6299  1.0
  O  O4  2  0.0000  0.6866  0.1846  1.0
]