data_ZrBePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBePb2
_chemical_formula_sum   'Zr1 Be1 Pb2'
_cell_volume   91.11
_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  0.61  0.61  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.61  0.68  1.0
  Pb  Pb2  1  0.61  0.0  0.68  1.0

data_ZrBePb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrBePb2
_chemical_formula_sum   'Zr2 Be2 Pb4'
_cell_volume   182.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.11  0.5  0.0  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  4  0.3  0.3  0.68  1.0

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