data_HfIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   135.83
_cell_angle_beta   133.56
_cell_angle_gamma   66.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Si
_chemical_formula_sum   'Hf1 In2 Si1'
_cell_volume   81.43
_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  0.16  0.22  1.0
  In  In1  1  0.0  0.0  0.15  1.0
  In  In2  1  0.06  0.0  0.34  1.0
  Si  Si3  1  0.0  0.0  0.64  1.0

data_HfIn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.31
_cell_length_c   5.47
_cell_angle_alpha   113.22
_cell_angle_beta   112.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Si
_chemical_formula_sum   'Hf1 In2 Si1'
_cell_volume   81.43
_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  0.84  0.06  0.06  1.0
  In  In1  1  0.0  0.15  0.15  1.0
  In  In2  1  0.0  0.34  0.29  1.0
  Si  Si3  1  0.0  0.64  0.64  1.0

Hf In In Si
Hf In In Si 0 1 o o o 1 2 o o o 2 3 o o o 