data_[Ba2Tl1In4Sn3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.3998]
_cell_length_b [5.3998]
_cell_length_c [11.3103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2TlIn4Sn3]
_chemical_formula_sum '[Ba2 Tl1 In4 Sn3]'
_cell_volume [329.7803]
_cell_formula_units_Z [1]
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  0.5000  0.7469  1.0
  Tl  Tl1  1  0.5000  0.5000  0.5000  1.0
  In  In2  2  0.0000  0.5000  0.3765  1.0
  In  In3  1  0.0000  0.0000  0.0000  1.0
  In  In4  1  0.5000  0.5000  0.0000  1.0
  Sn  Sn5  2  0.0000  0.5000  0.1216  1.0
  Sn  Sn6  1  0.0000  0.0000  0.5000  1.0
]