data_Hf3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3B4
_chemical_formula_sum   'Hf3 B4'
_cell_volume   103.54
_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  Hf4  1  0.52  0.64  0.61  1.0
  Hf  Hf5  1  0.05  0.0  0.61  1.0
  Hf  Hf6  1  0.48  0.64  0.61  1.0
  B  B0  1  0.0  0.0  0.39  1.0
  B  B1  1  0.0  0.0  0.83  1.0
  B  B2  1  0.0  0.52  0.0  1.0
  B  B3  1  0.05  0.76  0.0  1.0

data_Hf3B4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3B4
_chemical_formula_sum   'Hf3 B4'
_cell_volume   103.54
_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  0.61  0.05  0.0  1.0
  Hf  Hf1  1  0.61  0.48  0.64  1.0
  Hf  Hf2  1  0.61  0.52  0.64  1.0
  B  B3  1  0.0  -0.0  0.52  1.0
  B  B4  1  0.0  0.05  0.76  1.0
  B  B5  1  0.39  0.0  0.0  1.0
  B  B6  1  0.83  0.0  0.0  1.0

Hf Hf Hf B B B B
Hf Hf Hf B B B B 0 2 o o o 1 3 o o o 1 4 o o o 5 6 o o o 