data_HfTa2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   5.0
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   95.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Pb
_chemical_formula_sum   'Hf1 Ta2 Pb1'
_cell_volume   83.56
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.44  0.5  0.23  1.0
  Ta  Ta3  1  0.09  0.5  0.22  1.0
  Pb  Pb1  1  0.27  0.0  0.72  1.0

data_HfTa2Pb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   5.0
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   95.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfTa2Pb
_chemical_formula_sum   'Hf1 Ta2 Pb1'
_cell_volume   83.56
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.09  0.5  0.22  1.0
  Ta  Ta2  1  0.44  0.5  0.23  1.0
  Pb  Pb3  1  0.27  0.0  0.72  1.0

Hf Ta Ta Pb
Hf Ta Ta Pb 0 3 o o - 1 2 o o o 