data_HfFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   136.54
_cell_angle_beta   136.54
_cell_angle_gamma   63.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2B
_chemical_formula_sum   'Hf1 Fe2 B1'
_cell_volume   49.7
_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  0.04  1.0
  Fe  Fe1  1  0.75  0.0  0.02  1.0
  Fe  Fe2  1  0.0  0.75  0.02  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfFe2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   121.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFe2B
_chemical_formula_sum   'Hf2 Fe4 B2'
_cell_volume   99.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.46  0.5  0.96  1.0
  Fe  Fe1  4  0.36  0.38  0.74  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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