data_HfTiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiCl
_chemical_formula_sum   'Hf1 Ti1 Cl1'
_cell_volume   58.27
_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  0.32  0.34  0.64  1.0
  Ti  Ti2  1  0.0  0.68  0.5  1.0
  Cl  Cl0  1  0.0  0.0  0.11  1.0

data_HfTiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiCl
_chemical_formula_sum   'Hf1 Ti1 Cl1'
_cell_volume   58.27
_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  0.64  0.32  0.34  1.0
  Ti  Ti1  1  0.5  -0.0  0.68  1.0
  Cl  Cl2  1  0.11  0.0  0.0  1.0

Hf Ti Cl