data_HfV2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   143.07
_cell_angle_beta   133.16
_cell_angle_gamma   61.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV2B
_chemical_formula_sum   'Hf1 V2 B1'
_cell_volume   54.74
_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  Hf1  1  0.0  0.0  0.32  1.0
  V  V2  1  0.59  0.0  0.99  1.0
  V  V3  1  0.0  0.99  0.33  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfV2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.99
_cell_length_c   5.02
_cell_angle_alpha   113.42
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV2B
_chemical_formula_sum   'Hf1 V2 B1'
_cell_volume   54.74
_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  0.32  0.32  1.0
  V  V1  1  0.0  0.99  0.4  1.0
  V  V2  1  0.01  0.34  0.34  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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