data_TeRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.99
_cell_angle_alpha   109.43
_cell_angle_beta   109.43
_cell_angle_gamma   46.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuPb2
_chemical_formula_sum   'Te1 Ru1 Pb2'
_cell_volume   110.34
_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  0.07  0.0  0.02  1.0
  Ru  Ru2  1  0.7  0.0  0.15  1.0
  Pb  Pb0  1  0.62  0.0  0.18  1.0
  Pb  Pb1  1  0.57  0.0  0.94  1.0

data_TeRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.82
_cell_length_c   6.99
_cell_angle_alpha   109.43
_cell_angle_beta   90.0
_cell_angle_gamma   113.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuPb2
_chemical_formula_sum   'Te1 Ru1 Pb2'
_cell_volume   110.34
_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  0.0  0.93  0.98  1.0
  Ru  Ru1  1  0.0  0.3  0.85  1.0
  Pb  Pb2  1  0.0  0.38  0.82  1.0
  Pb  Pb3  1  0.0  0.43  0.06  1.0

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