data_TlRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   4.33
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   104.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuPb2
_chemical_formula_sum   'Tl1 Ru1 Pb2'
_cell_volume   97.42
_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  0.17  0.0  0.22  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.77  0.17  0.03  1.0
  Pb  Pb1  1  0.06  0.17  0.41  1.0

data_TlRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.33
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   104.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuPb2
_chemical_formula_sum   'Tl1 Ru1 Pb2'
_cell_volume   97.42
_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  0.17  0.0  0.22  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.06  0.17  0.41  1.0
  Pb  Pb3  1  0.77  0.17  0.03  1.0

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