data_HfCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.73
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr3
_chemical_formula_sum   'Hf1 Cr3'
_cell_volume   59.35
_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  Hf3  1  0.0  0.0  0.69  1.0
  Cr  Cr0  1  0.48  0.86  1.0  1.0
  Cr  Cr1  1  0.48  0.86  0.38  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_HfCr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.73
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr3
_chemical_formula_sum   'Hf1 Cr3'
_cell_volume   59.35
_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  0.0  0.0  0.69  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.48  0.86  0.38  1.0
  Cr  Cr3  1  0.48  0.86  1.0  1.0

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