data_[Ba1Nb1Tl2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6984]
_cell_length_b [8.7839]
_cell_length_c [7.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaNb(TlCl4)2]
_chemical_formula_sum '[Ba1 Nb1 Tl2 Cl8]'
_cell_volume [432.2125]
_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  1  0.0000  0.5000  0.0000  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.5000  0.2415  0.5000  1.0
  Cl  Cl3  4  0.1248  0.2018  0.7929  1.0
  Cl  Cl4  2  0.3093  0.0000  0.1653  1.0
  Cl  Cl5  2  0.3630  0.5000  0.2625  1.0
]