data_[Tl1Cu2Ru1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1019]
_cell_length_b [6.9330]
_cell_length_c [8.3647]
_cell_angle_alpha [70.5441]
_cell_angle_beta [83.1377]
_cell_angle_gamma [86.0625]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCu2RuCl8]
_chemical_formula_sum '[Tl1 Cu2 Ru1 Cl8]'
_cell_volume [331.1123]
_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
[
  Tl  Tl0  1  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  2  0.4797  0.0224  0.3137  1.0
  Ru  Ru2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.1110  0.9861  0.2670  1.0
  Cl  Cl4  2  0.1554  0.3186  0.8723  1.0
  Cl  Cl5  2  0.3362  0.8316  0.9435  1.0
  Cl  Cl6  2  0.4817  0.2619  0.4550  1.0
]