data_[Ba4Sn12Sb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3244]
_cell_length_b [4.7368]
_cell_length_c [10.4758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSn3Sb2]
_chemical_formula_sum '[Ba4 Sn12 Sb8]'
_cell_volume [801.1657]
_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
[
  Ba  Ba0  4  0.1374  0.0000  0.0602  1.0
  Sn  Sn1  4  0.0631  0.0000  0.3962  1.0
  Sn  Sn2  4  0.0964  0.5000  0.6470  1.0
  Sn  Sn3  4  0.1968  0.5000  0.4098  1.0
  Sb  Sb4  4  0.0090  0.5000  0.1760  1.0
  Sb  Sb5  4  0.2061  0.0000  0.7744  1.0
]