data_[Ni40Sn24Se96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.2826]
_cell_length_b [15.2826]
_cell_length_c [15.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ni5(SnSe4)3]
_chemical_formula_sum '[Ni40 Sn24 Se96]'
_cell_volume [3569.3439]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Ni  Ni1  16  0.0000  0.0000  0.0000  1
  Sn  Sn2  24  0.0000  0.2500  0.1250  1
  Se  Se3  96  0.0258  0.0472  0.6503  1
]