data_TlRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuPb2
_chemical_formula_sum   'Tl1 Ru1 Pb2'
_cell_volume   96.53
_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  0.29  0.0  0.29  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.0  0.59  1.0
  Pb  Pb1  1  0.0  0.29  0.29  1.0

data_TlRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.62
_cell_angle_alpha   114.09
_cell_angle_beta   114.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuPb2
_chemical_formula_sum   'Tl1 Ru1 Pb2'
_cell_volume   96.53
_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  0.71  0.0  1.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.41  0.0  0.41  1.0
  Pb  Pb3  1  1.0  0.29  1.0  1.0

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