data_Ta2AlPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   141.14
_cell_angle_beta   129.56
_cell_angle_gamma   65.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlPb
_chemical_formula_sum   'Ta2 Al1 Pb1'
_cell_volume   76.96
_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
  Ta  Ta2  1  0.0  0.0  0.13  1.0
  Ta  Ta3  1  0.81  0.0  0.25  1.0
  Al  Al0  1  0.0  0.0  0.49  1.0
  Pb  Pb1  1  0.0  0.32  0.29  1.0

data_Ta2AlPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.64
_cell_length_c   5.44
_cell_angle_alpha   115.22
_cell_angle_beta   109.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlPb
_chemical_formula_sum   'Ta2 Al1 Pb1'
_cell_volume   76.96
_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
  Ta  Ta0  1  0.56  0.75  0.56  1.0
  Ta  Ta1  1  0.87  0.87  0.87  1.0
  Al  Al2  1  0.51  0.51  0.51  1.0
  Pb  Pb3  1  0.71  0.03  0.03  1.0

Ta Ta Al Pb
Ta Ta Al Pb 0 3 o o o 1 2 + o o 