data_[Ba1Tl2Ru1Cl8]
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
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0392]
_cell_length_b [8.7953]
_cell_length_c [7.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaTl2RuCl8]
_chemical_formula_sum '[Ba1 Tl2 Ru1 Cl8]'
_cell_volume [394.7144]
_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
  Tl  Tl1  2  0.5000  0.2389  0.5000  1.0
  Ru  Ru2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.0484  0.1930  0.8032  1.0
  Cl  Cl4  2  0.4007  0.0000  0.1652  1.0
  Cl  Cl5  2  0.4762  0.5000  0.7422  1.0
]