data_ZrP2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   136.34
_cell_angle_beta   115.14
_cell_angle_gamma   81.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP2Pb
_chemical_formula_sum   'Zr1 P2 Pb1'
_cell_volume   85.2
_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  0.0  1.0
  P  P0  1  0.0  0.79  0.09  1.0
  P  P1  1  0.94  0.0  0.85  1.0
  Pb  Pb2  1  0.0  0.0  0.94  1.0

data_ZrP2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   64.86
_cell_angle_beta   68.17
_cell_angle_gamma   68.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP2Pb
_chemical_formula_sum   'Zr1 P2 Pb1'
_cell_volume   85.2
_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  Zr0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.09  -0.0  0.7  1.0
  P  P2  1  0.92  0.94  0.15  1.0
  Pb  Pb3  1  0.94  -0.0  0.06  1.0

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