data_TlBi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBi2Ru
_chemical_formula_sum   'Tl1 Bi2 Ru1'
_cell_volume   101.26
_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  Tl3  1  0.66  0.66  0.33  1.0
  Bi  Bi0  1  0.0  0.0  0.05  1.0
  Bi  Bi1  1  0.66  0.66  0.9  1.0
  Ru  Ru2  1  0.0  0.0  0.55  1.0

data_TlBi2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlBi2Ru
_chemical_formula_sum   'Tl2 Bi4 Ru2'
_cell_volume   202.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.16  0.5  0.33  1.0
  Bi  Bi1  2  0.0  0.0  0.05  1.0
  Bi  Bi2  2  0.16  0.5  0.9  1.0
  Ru  Ru3  2  0.0  0.0  0.55  1.0

Tl Bi Bi Ru
Tl Bi Bi Ru 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 1 2 - - - 2 3 + + o 3 3 + o o 3 3 o + o 