data_HfSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiB
_chemical_formula_sum   'Hf2 Si2 B2'
_cell_volume   77.7
_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  Hf2  1  0.0  0.0  0.66  1.0
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Si  Si4  1  0.75  0.01  0.83  1.0
  Si  Si5  1  0.0  0.02  0.49  1.0
  B  B0  1  0.75  0.01  0.49  1.0
  B  B1  1  0.0  0.02  0.83  1.0

data_HfSiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiB
_chemical_formula_sum   'Hf2 Si2 B2'
_cell_volume   77.7
_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  0.0  0.0  0.66  1.0
  Si  Si2  1  -0.0  0.02  0.49  1.0
  Si  Si3  1  0.75  0.01  0.83  1.0
  B  B4  1  -0.0  0.02  0.83  1.0
  B  B5  1  0.75  0.01  0.49  1.0

Hf Hf Si Si B B
Hf Hf Si Si B B 0 3 o o o 0 5 o o o 1 5 o o - 2 5 + o o 3 4 - o o 