data_Hf2TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.58
_cell_angle_alpha   112.35
_cell_angle_beta   112.35
_cell_angle_gamma   35.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaCl
_chemical_formula_sum   'Hf2 Ta1 Cl1'
_cell_volume   80.58
_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  Hf1  1  0.71  0.0  0.23  1.0
  Hf  Hf2  1  0.05  0.0  0.89  1.0
  Ta  Ta3  1  0.88  0.0  0.56  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Hf2TaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.23
_cell_length_c   5.58
_cell_angle_alpha   112.35
_cell_angle_beta   90.0
_cell_angle_gamma   107.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaCl
_chemical_formula_sum   'Hf2 Ta1 Cl1'
_cell_volume   80.58
_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  0.29  0.77  1.0
  Hf  Hf1  1  0.0  0.95  0.11  1.0
  Ta  Ta2  1  0.0  0.12  0.44  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Hf Hf Ta Cl
Hf Hf Ta Cl 0 2 o o o 1 3 o o + 1 2 - o o 