data_BaBePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBePb2
_chemical_formula_sum   'Ba1 Be1 Pb2'
_cell_volume   121.53
_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
  Ba  Ba0  1  0.99  0.99  0.98  1.0
  Be  Be1  1  0.0  0.0  0.42  1.0
  Pb  Pb2  1  0.99  0.99  0.38  1.0
  Pb  Pb3  1  0.0  0.0  0.46  1.0

data_BaBePb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaBePb2
_chemical_formula_sum   'Ba2 Be2 Pb4'
_cell_volume   243.07
_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
  Ba  Ba0  2  0.49  0.5  0.98  1.0
  Be  Be1  2  0.0  0.0  0.42  1.0
  Pb  Pb2  2  0.0  0.0  0.46  1.0
  Pb  Pb3  2  0.49  0.5  0.38  1.0

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