data_[Ba2Tl4In4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9558]
_cell_length_b [7.0309]
_cell_length_c [8.3582]
_cell_angle_alpha [74.1985]
_cell_angle_beta [68.8727]
_cell_angle_gamma [62.7855]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba(TlIn)2]
_chemical_formula_sum '[Ba2 Tl4 In4]'
_cell_volume [336.2172]
_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  0.1611  0.7168  0.2248  1.0
  Tl  Tl1  2  0.0616  0.7506  0.6735  1.0
  Tl  Tl2  2  0.4447  0.8584  0.7909  1.0
  In  In3  2  0.2498  0.2968  0.9556  1.0
  In  In4  2  0.4205  0.3001  0.5528  1.0
]