data_Be2BPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BPb
_chemical_formula_sum   'Be2 B1 Pb1'
_cell_volume   60.46
_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  Be1  1  0.45  0.45  0.82  1.0
  Be  Be2  1  0.0  0.0  0.21  1.0
  B  B0  1  0.0  0.0  0.5  1.0
  Pb  Pb3  1  0.45  0.45  0.41  1.0

data_Be2BPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2BPb
_chemical_formula_sum   'Be4 B2 Pb2'
_cell_volume   120.92
_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  0.21  1.0
  Be  Be1  2  0.45  0.0  0.82  1.0
  B  B2  2  0.0  0.0  0.5  1.0
  Pb  Pb3  2  0.45  0.0  0.41  1.0

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