data_[Sn4Pd4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2553]
_cell_length_b [3.8067]
_cell_length_c [10.0319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnPdSe3]
_chemical_formula_sum '[Sn4 Pd4 Se12]'
_cell_volume [595.4626]
_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
[
  Sn  Sn0  4  0.0836  0.0000  0.2950  1.0
  Pd  Pd1  4  0.1173  0.5000  0.9649  1.0
  Se  Se2  4  0.0833  0.0000  0.7980  1.0
  Se  Se3  4  0.1316  0.5000  0.4699  1.0
  Se  Se4  4  0.1779  0.0000  0.1234  1.0
]