data_Zr2BePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.06
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   92.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BePb
_chemical_formula_sum   'Zr2 Be1 Pb1'
_cell_volume   80.8
_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  Zr2  1  0.46  0.03  0.79  1.0
  Zr  Zr3  1  0.46  0.03  0.41  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.85  0.0  0.1  1.0

data_Zr2BePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.06
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   92.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BePb
_chemical_formula_sum   'Zr2 Be1 Pb1'
_cell_volume   80.8
_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  0.46  0.03  0.79  1.0
  Zr  Zr1  1  0.46  0.03  0.41  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.85  0.0  0.1  1.0

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