data_BeGePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   135.13
_cell_angle_beta   117.97
_cell_angle_gamma   79.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGePb2
_chemical_formula_sum   'Be1 Ge1 Pb2'
_cell_volume   95.64
_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
  Ge  Ge1  1  0.0  0.0  0.15  1.0
  Pb  Pb2  1  0.07  0.0  0.79  1.0
  Pb  Pb3  1  0.0  0.79  0.36  1.0

data_BeGePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   62.03
_cell_angle_beta   67.57
_cell_angle_gamma   67.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGePb2
_chemical_formula_sum   'Be1 Ge1 Pb2'
_cell_volume   95.64
_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
  Ge  Ge1  1  0.15  0.0  0.85  1.0
  Pb  Pb2  1  0.36  0.0  0.43  1.0
  Pb  Pb3  1  0.73  0.07  0.21  1.0

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