data_YZr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   5.46
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Pb
_chemical_formula_sum   'Y1 Zr2 Pb1'
_cell_volume   114.74
_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
  Y  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.23  0.73  0.57  1.0
  Zr  Zr3  1  0.0  0.73  0.72  1.0
  Pb  Pb0  1  0.11  0.0  0.14  1.0

data_YZr2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.46
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Pb
_chemical_formula_sum   'Y1 Zr2 Pb1'
_cell_volume   114.74
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.73  0.72  1.0
  Zr  Zr2  1  0.23  0.73  0.57  1.0
  Pb  Pb3  1  0.11  0.0  0.14  1.0

Y Zr Zr Pb
Y Zr Zr Pb 0 3 o o o 1 2 o o o 