data_[Ba1Zr1Tl2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  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 [6.9113]
_cell_length_b [8.8893]
_cell_length_c [7.2411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaZr(TlCl4)2]
_chemical_formula_sum '[Ba1 Zr1 Tl2 Cl8]'
_cell_volume [444.5506]
_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
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.5000  0.2424  0.5000  1.0
  Cl  Cl3  4  0.1253  0.2037  0.7919  1.0
  Cl  Cl4  2  0.3080  0.0000  0.1797  1.0
  Cl  Cl5  2  0.3497  0.5000  0.2660  1.0
]