data_Hf2CrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.62
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrCl
_chemical_formula_sum   'Hf2 Cr1 Cl1'
_cell_volume   70.74
_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  0.88  0.0  0.4  1.0
  Hf  Hf3  1  0.13  0.31  0.6  1.0
  Cr  Cr1  1  0.22  0.31  0.04  1.0
  Cl  Cl0  1  0.17  0.0  0.19  1.0

data_Hf2CrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.62
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrCl
_chemical_formula_sum   'Hf2 Cr1 Cl1'
_cell_volume   70.74
_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  0.13  0.31  0.6  1.0
  Hf  Hf1  1  0.88  0.0  0.4  1.0
  Cr  Cr2  1  0.22  0.31  0.04  1.0
  Cl  Cl3  1  0.17  0.0  0.19  1.0

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