data_HfCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   7.27
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2
_chemical_formula_sum   'Hf2 Cr4'
_cell_volume   90.83
_cell_formula_units_Z   2
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  Hf4  1  0.0  0.0  0.0  1.0
  Hf  Hf5  1  0.38  0.64  0.26  1.0
  Cr  Cr0  1  0.34  0.56  0.0  1.0
  Cr  Cr1  1  0.05  0.2  0.26  1.0
  Cr  Cr2  1  0.72  0.07  0.26  1.0
  Cr  Cr3  1  0.43  0.71  0.0  1.0

data_HfCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.51
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2
_chemical_formula_sum   'Hf2 Cr4'
_cell_volume   90.83
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Hf  Hf1  1  0.62  0.74  0.36  1.0
  Cr  Cr2  1  0.28  0.74  0.93  1.0
  Cr  Cr3  1  0.57  -0.0  0.29  1.0
  Cr  Cr4  1  0.66  -0.0  0.44  1.0
  Cr  Cr5  1  0.95  0.74  0.8  1.0

Hf Hf Cr Cr Cr Cr
Hf Hf Cr Cr Cr Cr 0 4 - o o 1 2 o o o 1 5 o o o 2 5 o o o 3 4 - o o 