data_BaZr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.19
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   91.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Pb
_chemical_formula_sum   'Ba1 Zr2 Pb1'
_cell_volume   120.61
_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
  Ba  Ba0  1  0.89  0.0  0.25  1.0
  Zr  Zr2  1  0.43  0.0  0.01  1.0
  Zr  Zr3  1  0.69  0.1  0.55  1.0
  Pb  Pb1  1  0.51  0.1  0.73  1.0

data_BaZr2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.19
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   91.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Pb
_chemical_formula_sum   'Ba1 Zr2 Pb1'
_cell_volume   120.61
_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
  Ba  Ba0  1  0.89  0.0  0.25  1.0
  Zr  Zr1  1  0.43  0.0  0.01  1.0
  Zr  Zr2  1  0.69  0.1  0.55  1.0
  Pb  Pb3  1  0.51  0.1  0.73  1.0

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