data_[Ni2H2Se4]
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 [P1]
_cell_length_a [3.5881]
_cell_length_b [5.8583]
_cell_length_c [7.1307]
_cell_angle_alpha [97.5345]
_cell_angle_beta [99.9350]
_cell_angle_gamma [90.7998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiHSe2]
_chemical_formula_sum '[Ni2 H2 Se4]'
_cell_volume [146.2654]
_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  1  0.0372  0.4829  0.6807  1.0
  Ni  Ni1  1  0.5223  0.1183  0.6446  1.0
  H  H2  1  0.4194  0.6515  0.3607  1.0
  H  H3  1  0.8002  0.6457  0.0581  1.0
  Se  Se4  1  0.0984  0.1741  0.8707  1.0
  Se  Se5  1  0.1660  0.6951  0.9928  1.0
  Se  Se6  1  0.5051  0.7059  0.5773  1.0
  Se  Se7  1  0.9509  0.1789  0.4337  1.0
]