data_Hf2CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   146.32
_cell_angle_beta   142.05
_cell_angle_gamma   51.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrB
_chemical_formula_sum   'Hf2 Cr1 B1'
_cell_volume   63.9
_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  0.25  1.0
  Hf  Hf3  1  0.66  0.0  0.57  1.0
  Cr  Cr1  1  0.0  0.86  0.98  1.0
  B  B0  1  0.0  0.0  0.85  1.0

data_Hf2CrB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.73
_cell_length_c   5.73
_cell_angle_alpha   108.97
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrB
_chemical_formula_sum   'Hf2 Cr1 B1'
_cell_volume   63.9
_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  0.25  0.25  1.0
  Hf  Hf1  1  0.0  0.57  0.91  1.0
  Cr  Cr2  1  0.14  0.12  0.12  1.0
  B  B3  1  0.0  0.85  0.85  1.0

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