data_[Tl2Cu2Ru4]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8506]
_cell_length_b [2.9297]
_cell_length_c [4.9627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCuRu2]
_chemical_formula_sum '[Tl2 Cu2 Ru4]'
_cell_volume [127.1112]
_cell_formula_units_Z [2]
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  2  0.0004  0.5000  0.4804  1
  Cu  Cu1  2  0.2453  0.5000  0.2406  1
  Ru  Ru2  2  0.2558  0.0000  0.8000  1
  Ru  Ru3  2  0.4985  0.5000  0.9790  1
]