data_BePtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   3.72
_cell_angle_alpha   92.63
_cell_angle_beta   92.63
_cell_angle_gamma   97.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePtPb2
_chemical_formula_sum   'Be1 Pt1 Pb2'
_cell_volume   85.57
_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  Be0  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.18  0.0  0.0  1.0
  Pb  Pb1  1  0.46  0.19  0.85  1.0
  Pb  Pb2  1  0.46  0.81  0.85  1.0

data_BePtPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   97.46
_cell_angle_beta   92.63
_cell_angle_gamma   92.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePtPb2
_chemical_formula_sum   'Be1 Pt1 Pb2'
_cell_volume   85.57
_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  Be0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.18  0.0  1.0
  Pb  Pb2  1  0.85  0.46  0.19  1.0
  Pb  Pb3  1  0.85  0.46  0.81  1.0

Be Pt Pb Pb
Be Pt Pb Pb 0 1 o o o 1 2 o o - 1 3 o - - 2 3 o - o 