data_[Ba12In12Sn8]
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 [Cmcm]
_cell_length_a [5.0243]
_cell_length_b [13.2005]
_cell_length_c [17.3497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3In3Sn2]
_chemical_formula_sum '[Ba12 In12 Sn8]'
_cell_volume [1150.6825]
_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  8  0.0000  0.0616  0.6039  1.0
  Ba  Ba1  4  0.0000  0.3446  0.7500  1.0
  In  In2  8  0.0000  0.3587  0.5389  1.0
  In  In3  4  0.0000  0.3786  0.2500  1.0
  Sn  Sn4  8  0.0000  0.2354  0.1103  1.0
]