data_TiBePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.09
_cell_angle_alpha   107.53
_cell_angle_beta   107.53
_cell_angle_gamma   31.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBePb2
_chemical_formula_sum   'Ti1 Be1 Pb2'
_cell_volume   85.01
_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
  Ti  Ti3  1  0.39  0.0  0.52  1.0
  Be  Be0  1  0.41  0.0  0.2  1.0
  Pb  Pb1  1  0.04  0.0  0.25  1.0
  Pb  Pb2  1  0.47  0.0  0.28  1.0

data_TiBePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.09
_cell_length_c   5.79
_cell_angle_alpha   107.53
_cell_angle_beta   105.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBePb2
_chemical_formula_sum   'Ti1 Be1 Pb2'
_cell_volume   85.01
_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
  Ti  Ti0  1  0.0  0.52  0.39  1.0
  Be  Be1  1  0.0  0.2  0.41  1.0
  Pb  Pb2  1  0.0  0.25  0.04  1.0
  Pb  Pb3  1  0.0  0.28  0.47  1.0

Ti Be Pb Pb
Ti Be Pb Pb 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 