data_[Ni4W4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.8001]
_cell_length_b [3.0672]
_cell_length_c [5.3445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NiWSe]
_chemical_formula_sum '[Ni4 W4 Se4]'
_cell_volume [193.4349]
_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  0.1541  0.0000  0.1486  1
  W  W1  2  0.0000  0.0000  0.4851  1
  W  W2  2  0.5000  0.0000  0.4074  1
  Se  Se3  4  0.3459  0.0000  0.7384  1
]