data_[Ni8Sn4Se12]
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 [Cc]
_cell_length_a [6.9976]
_cell_length_b [12.0687]
_cell_length_c [6.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ni2SnSe3]
_chemical_formula_sum '[Ni8 Sn4 Se12]'
_cell_volume [533.4993]
_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  0.3683  0.2510  0.1215  1.0
  Ni  Ni1  4  0.3754  0.4180  0.6234  1.0
  Sn  Sn2  4  0.3524  0.0936  0.5806  1.0
  Se  Se3  4  0.0218  0.2203  0.9848  1.0
  Se  Se4  4  0.0225  0.3964  0.5136  1.0
  Se  Se5  4  0.4406  0.4170  0.9861  1.0
]