data_ZrNb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Pb
_chemical_formula_sum   'Zr1 Nb2 Pb1'
_cell_volume   85.27
_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  0.14  1.0
  Nb  Nb0  1  0.79  0.0  0.15  1.0
  Nb  Nb1  1  0.0  0.0  0.13  1.0
  Pb  Pb2  1  0.79  0.0  0.72  1.0

data_ZrNb2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Pb
_chemical_formula_sum   'Zr1 Nb2 Pb1'
_cell_volume   85.27
_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  0.14  1.0
  Nb  Nb1  1  0.0  0.0  0.13  1.0
  Nb  Nb2  1  0.79  0.0  0.15  1.0
  Pb  Pb3  1  0.79  0.0  0.72  1.0

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