data_[Ta16Sn4Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.6942]
_cell_length_b [10.6942]
_cell_length_c [10.6942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ta4SnSe8]
_chemical_formula_sum '[Ta16 Sn4 Se32]'
_cell_volume [1223.0362]
_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
[
  Ta  Ta0  16  0.1489  0.1489  0.3511  1.0
  Sn  Sn1  4  0.2500  0.2500  0.7500  1.0
  Se  Se2  16  0.1066  0.1066  0.6066  1.0
  Se  Se3  16  0.1164  0.1164  0.1164  1.0
]