data_Hf5In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   7.55
_cell_angle_alpha   104.72
_cell_angle_beta   104.72
_cell_angle_gamma   30.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5In
_chemical_formula_sum   'Hf5 In1'
_cell_volume   133.77
_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  0.08  0.0  0.0  1.0
  Hf  Hf1  1  0.03  0.0  0.46  1.0
  Hf  Hf2  1  0.52  0.0  0.79  1.0
  Hf  Hf3  1  0.98  0.0  0.01  1.0
  Hf  Hf4  1  0.36  0.0  0.47  1.0
  In  In5  1  0.57  0.0  0.91  1.0

data_Hf5In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   6.02
_cell_length_c   7.55
_cell_angle_alpha   104.72
_cell_angle_beta   90.0
_cell_angle_gamma   105.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5In
_chemical_formula_sum   'Hf5 In1'
_cell_volume   133.77
_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  0.02  0.99  1.0
  Hf  Hf1  1  0.0  0.48  0.21  1.0
  Hf  Hf2  1  0.0  0.64  0.53  1.0
  Hf  Hf3  1  0.0  0.92  1.0  1.0
  Hf  Hf4  1  0.0  0.97  0.54  1.0
  In  In5  1  0.0  0.43  0.09  1.0

Hf Hf Hf Hf Hf In
Hf Hf Hf Hf Hf In 0 3 - o o 1 4 o o o 2 5 o o o 