data_HfIn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   139.39
_cell_angle_beta   139.39
_cell_angle_gamma   58.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2B
_chemical_formula_sum   'Hf1 In2 B1'
_cell_volume   73.81
_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  0.88  1.0
  In  In2  1  0.0  0.94  0.44  1.0
  In  In3  1  0.94  0.0  0.44  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfIn2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   119.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfIn2B
_chemical_formula_sum   'Hf2 In4 B2'
_cell_volume   147.63
_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  0.38  0.5  0.88  1.0
  In  In1  4  0.47  0.03  0.5  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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