data_[Ba2Al1Tl3In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.1320]
_cell_length_b [5.1320]
_cell_length_c [12.1352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2AlTl3In4]
_chemical_formula_sum '[Ba2 Al1 Tl3 In4]'
_cell_volume [319.6059]
_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  0.7413  1.0
  Al  Al1  1  0.5000  0.5000  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.1379  1.0
  Tl  Tl3  1  0.0000  0.0000  0.5000  1.0
  In  In4  2  0.0000  0.5000  0.3794  1.0
  In  In5  1  0.0000  0.0000  0.0000  1.0
  In  In6  1  0.5000  0.5000  0.0000  1.0
]