data_BePbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePbAu2
_chemical_formula_sum   'Be1 Pb1 Au2'
_cell_volume   79.16
_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
  Be  Be2  1  0.0  0.0  0.73  1.0
  Pb  Pb3  1  0.67  0.67  0.39  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0
  Au  Au1  1  0.67  0.67  0.25  1.0

data_BePbAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BePbAu2
_chemical_formula_sum   'Be2 Pb2 Au4'
_cell_volume   158.32
_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
  Be  Be0  2  0.0  0.0  0.73  1.0
  Pb  Pb1  2  0.17  0.5  0.39  1.0
  Au  Au2  2  0.0  0.0  0.32  1.0
  Au  Au3  2  0.17  0.5  0.25  1.0

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