data_ZrPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPtPb2
_chemical_formula_sum   'Zr1 Pt1 Pb2'
_cell_volume   99.52
_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  Zr3  1  0.0  0.0  0.57  1.0
  Pt  Pt2  1  0.39  0.0  0.9  1.0
  Pb  Pb0  1  0.39  0.0  0.3  1.0
  Pb  Pb1  1  0.0  0.0  0.0  1.0

data_ZrPtPb2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrPtPb2
_chemical_formula_sum   'Zr1 Pt1 Pb2'
_cell_volume   99.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zr0  1  0.0  0.0  0.57  1.0
  Pt  Pt1  1  0.39  0.0  0.9  1.0
  Pb  Pb2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.39  0.0  0.3  1.0

Zr Pt Pb Pb
Zr Pt Pb Pb 0 2 - o o 0 2 o o o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 o o o 1 3 o o + 1 2 o o + 2 3 o o o 2 3 + o o 2 2 o + o 2 2 + o o 