data_[Ba4In12Sn4]
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 [7.4856]
_cell_length_b [11.7247]
_cell_length_c [7.3129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaIn3Sn]
_chemical_formula_sum '[Ba4 In12 Sn4]'
_cell_volume [641.8234]
_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  0.0000  0.2406  0.2500  1.0
  In  In1  8  0.2404  0.5000  0.0000  1.0
  In  In2  4  0.0000  0.3689  0.7500  1.0
  Sn  Sn3  4  0.0000  0.1220  0.7500  1.0
]