data_HfTa2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Sn
_chemical_formula_sum   'Hf1 Ta2 Sn1'
_cell_volume   79.91
_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  0.01  0.0  0.0  1.0
  Ta  Ta2  1  0.5  0.16  0.53  1.0
  Ta  Ta3  1  0.5  0.84  0.53  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0

data_HfTa2Sn
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.27
_cell_length_b   3.07
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   110.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   HfTa2Sn
_chemical_formula_sum   'Hf1 Ta2 Sn1'
_cell_volume   79.91
_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  2  0.5  0.47  0.16  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0

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