data_[Sn8Sb4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0472]
_cell_length_b [13.5184]
_cell_length_c [14.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sn2SbSe4]
_chemical_formula_sum '[Sn8 Sb4 Se16]'
_cell_volume [768.2344]
_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  8  0.0000  0.1335  0.0628  1.0
  Sb  Sb1  4  0.0000  0.3837  0.2500  1.0
  Se  Se2  8  0.0000  0.2256  0.6217  1.0
  Se  Se3  4  0.0000  0.0249  0.2500  1.0
  Se  Se4  4  0.0000  0.5000  0.0000  1.0
]