data_[Ba2In4Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2227]
_cell_length_b [7.8766]
_cell_length_c [4.7668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(InSn3)2]
_chemical_formula_sum '[Ba2 In4 Sn12]'
_cell_volume [587.4882]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.1111  0.5000  0.1058  1.0
  Sn  Sn2  8  0.1976  0.1956  0.7016  1.0
  Sn  Sn3  4  0.0000  0.3159  0.5000  1.0
]