data_[Ni8H4Se16]
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 [12.7967]
_cell_length_b [7.1645]
_cell_length_c [6.3550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni2HSe4]
_chemical_formula_sum '[Ni8 H4 Se16]'
_cell_volume [530.9089]
_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
  Ni  Ni1  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni2  2  0.0000  0.5000  0.5000  1.0
  H  H3  4  0.1001  0.0000  0.1620  1.0
  Se  Se4  8  0.0446  0.2661  0.7724  1.0
  Se  Se5  4  0.2062  0.5000  0.2071  1.0
  Se  Se6  4  0.2285  0.0000  0.2327  1.0
]