data_HfCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.28
_cell_angle_alpha   106.8
_cell_angle_beta   106.8
_cell_angle_gamma   32.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2
_chemical_formula_sum   'Hf2 Cr4'
_cell_volume   91.11
_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  0.49  0.0  0.48  1.0
  Hf  Hf5  1  0.79  0.0  0.51  1.0
  Cr  Cr0  1  0.57  0.0  0.02  1.0
  Cr  Cr1  1  0.42  0.0  0.49  1.0
  Cr  Cr2  1  0.86  0.0  0.5  1.0
  Cr  Cr3  1  0.7  0.0  0.97  1.0

data_HfCr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.99
_cell_length_b   5.3
_cell_length_c   6.28
_cell_angle_alpha   106.8
_cell_angle_beta   90.0
_cell_angle_gamma   106.38
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfCr2
_chemical_formula_sum   'Hf2 Cr4'
_cell_volume   91.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.15  0.51  1.0
  Cr  Cr1  2  0.0  0.06  0.97  1.0
  Cr  Cr2  2  0.0  0.22  0.51  1.0

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