data_[Ba2Tl1Cl1]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.1469]
_cell_length_b [4.3570]
_cell_length_c [9.3156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ba2TlCl]
_chemical_formula_sum '[Ba2 Tl1 Cl1]'
_cell_volume [168.3123]
_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  0.0000  0.2331  1.0
  Tl  Tl1  1  0.5000  0.5000  0.0000  1.0
  Cl  Cl2  1  0.5000  0.0000  0.5000  1.0
]