data_Ta2AlPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   133.94
_cell_angle_beta   133.94
_cell_angle_gamma   67.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlPb
_chemical_formula_sum   'Ta2 Al1 Pb1'
_cell_volume   76.85
_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  0.08  0.22  1.0
  Ta  Ta3  1  0.08  0.0  0.22  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.43  1.0

data_Ta2AlPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   123.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2AlPb
_chemical_formula_sum   'Ta4 Al2 Pb2'
_cell_volume   153.7
_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
  Ta  Ta0  4  0.46  0.46  0.13  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  2  0.0  0.0  0.43  1.0

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