data_HfNbSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbSi2
_chemical_formula_sum   'Hf1 Nb1 Si2'
_cell_volume   66.9
_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  0.0  0.81  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.86  0.0  0.85  1.0
  Si  Si3  1  0.86  0.0  0.77  1.0

data_HfNbSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbSi2
_chemical_formula_sum   'Hf1 Nb1 Si2'
_cell_volume   66.9
_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  0.0  0.81  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.86  0.0  0.77  1.0
  Si  Si3  1  0.86  0.0  0.85  1.0

Hf Nb Si Si
Hf Nb Si Si 0 3 - o o 0 2 - o o 0 1 o o + 1 2 - o - 