data_TeRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   3.54
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   104.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuPb2
_chemical_formula_sum   'Te1 Ru1 Pb2'
_cell_volume   104.09
_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
  Te  Te3  1  0.88  0.77  0.98  1.0
  Ru  Ru2  1  0.97  0.0  0.92  1.0
  Pb  Pb0  1  0.07  0.0  0.98  1.0
  Pb  Pb1  1  0.89  0.77  0.75  1.0

data_TeRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.17
_cell_length_c   7.29
_cell_angle_alpha   104.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuPb2
_chemical_formula_sum   'Te1 Ru1 Pb2'
_cell_volume   104.09
_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
  Te  Te0  1  0.23  0.12  0.02  1.0
  Ru  Ru1  1  0.0  0.03  0.08  1.0
  Pb  Pb2  1  0.0  0.93  0.02  1.0
  Pb  Pb3  1  0.23  0.11  0.25  1.0

Te Ru Pb Pb