data_[Ni4H4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4219]
_cell_length_b [3.5881]
_cell_length_c [7.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiHSe2]
_chemical_formula_sum '[Ni4 H4 Se8]'
_cell_volume [283.1316]
_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  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni1  2  0.0000  0.5000  0.5000  1.0
  H  H2  4  0.2192  0.5000  0.2475  1.0
  Se  Se3  4  0.0768  0.0000  0.3883  1.0
  Se  Se4  4  0.1349  0.5000  0.0160  1.0
]