data_Hf2CrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   141.65
_cell_angle_beta   141.65
_cell_angle_gamma   55.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrCl
_chemical_formula_sum   'Hf2 Cr1 Cl1'
_cell_volume   72.88
_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  Hf2  1  0.0  0.0  0.1  1.0
  Hf  Hf3  1  0.0  0.89  0.55  1.0
  Cr  Cr1  1  0.89  0.0  0.55  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Hf2CrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.76
_cell_angle_alpha   109.17
_cell_angle_beta   109.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrCl
_chemical_formula_sum   'Hf2 Cr1 Cl1'
_cell_volume   72.88
_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  0.34  0.89  0.34  1.0
  Hf  Hf1  1  0.9  0.0  0.9  1.0
  Cr  Cr2  1  0.45  0.0  0.34  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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