data_HfIn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.56
_cell_angle_alpha   111.03
_cell_angle_beta   111.03
_cell_angle_gamma   44.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2B
_chemical_formula_sum   'Hf1 In2 B1'
_cell_volume   77.25
_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  0.28  0.0  0.12  1.0
  In  In2  1  0.95  0.0  0.95  1.0
  In  In3  1  0.31  0.0  0.39  1.0
  B  B0  1  0.88  0.0  0.35  1.0

data_HfIn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.62
_cell_length_c   5.56
_cell_angle_alpha   111.03
_cell_angle_beta   90.0
_cell_angle_gamma   112.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2B
_chemical_formula_sum   'Hf1 In2 B1'
_cell_volume   77.25
_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  0.72  0.88  1.0
  In  In1  1  0.0  0.05  0.05  1.0
  In  In2  1  0.0  0.69  0.61  1.0
  B  B3  1  0.0  0.12  0.65  1.0

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