data_[Ba2In2Sn4]
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 [Cm]
_cell_length_a [12.7552]
_cell_length_b [4.7781]
_cell_length_c [4.9825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaInSn2]
_chemical_formula_sum '[Ba2 In2 Sn4]'
_cell_volume [285.1086]
_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  0.0596  0.5000  0.4339  1
  In  In1  2  0.3108  0.5000  0.2396  1
  Sn  Sn2  2  0.1866  0.0000  0.9727  1
  Sn  Sn3  2  0.4431  0.5000  0.8537  1
]