data_Tl2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   3.28
_cell_angle_alpha   91.08
_cell_angle_beta   91.08
_cell_angle_gamma   100.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuRu
_chemical_formula_sum   'Tl2 Cu1 Ru1'
_cell_volume   74.21
_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  Tl2  1  0.49  0.16  0.64  1.0
  Tl  Tl3  1  0.49  0.84  0.64  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.07  0.0  0.0  1.0

data_Tl2CuRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   100.25
_cell_angle_beta   91.08
_cell_angle_gamma   91.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuRu
_chemical_formula_sum   'Tl2 Cu1 Ru1'
_cell_volume   74.21
_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  0.64  0.49  0.16  1.0
  Tl  Tl1  1  0.64  0.49  0.84  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  -0.0  0.07  0.0  1.0

Tl Tl Cu Ru
Tl Tl Cu Ru 0 1 o - o 2 3 o o o 