data_[Ni3Se4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8542]
_cell_length_b [5.9386]
_cell_length_c [5.9519]
_cell_angle_alpha [65.6590]
_cell_angle_beta [78.7515]
_cell_angle_gamma [86.1967]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni3Se4]
_chemical_formula_sum '[Ni3 Se4]'
_cell_volume [121.7206]
_cell_formula_units_Z [1]
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  0.3780  0.3214  0.4437  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  Se  Se2  2  0.0784  0.4487  0.7609  1.0
  Se  Se3  2  0.4283  0.0431  0.2449  1.0
]