data_HfIn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   8.47
_cell_length_c   8.47
_cell_angle_alpha   22.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn5
_chemical_formula_sum   'Hf1 In5'
_cell_volume   147.67
_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  0.74  0.0  0.0  1.0
  In  In1  1  0.74  0.0  0.59  1.0
  In  In2  1  0.74  0.0  0.01  1.0
  In  In3  1  0.0  0.0  0.46  1.0
  In  In4  1  0.0  0.0  0.93  1.0
  In  In5  1  0.0  0.0  0.79  1.0

data_HfIn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.47
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   101.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn5
_chemical_formula_sum   'Hf1 In5'
_cell_volume   147.67
_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  1.0  0.74  1.0  1.0
  In  In1  1  0.07  0.0  0.07  1.0
  In  In2  1  0.21  0.0  0.21  1.0
  In  In3  1  0.41  0.74  0.41  1.0
  In  In4  1  0.54  0.0  0.54  1.0
  In  In5  1  0.99  0.74  0.99  1.0

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