data_ZrTiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.15
_cell_length_c   3.14
_cell_angle_alpha   78.38
_cell_angle_beta   76.35
_cell_angle_gamma   25.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiPb
_chemical_formula_sum   'Zr1 Ti1 Pb1'
_cell_volume   67.16
_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
  Zr  Zr2  1  0.13  0.31  0.4  1.0
  Ti  Ti1  1  0.13  0.31  0.18  1.0
  Pb  Pb0  1  0.13  0.31  0.08  1.0

data_ZrTiPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   13.66
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   132.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiPb
_chemical_formula_sum   'Zr2 Ti2 Pb2'
_cell_volume   134.33
_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
  Zr  Zr0  2  0.4  0.0  0.52  1.0
  Ti  Ti1  2  0.18  0.0  0.31  1.0
  Pb  Pb2  2  0.08  0.0  0.21  1.0

Zr Ti Pb