data_[Ba4In4Sn8]
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 [Pnma]
_cell_length_a [7.9673]
_cell_length_b [5.1078]
_cell_length_c [13.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaInSn2]
_chemical_formula_sum '[Ba4 In4 Sn8]'
_cell_volume [548.3279]
_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  0.1580  0.2500  0.8511  1.0
  In  In1  4  0.1578  0.2500  0.5678  1.0
  Sn  Sn2  4  0.0290  0.2500  0.3489  1.0
  Sn  Sn3  4  0.1543  0.2500  0.1321  1.0
]