data_HfSiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.44
_cell_angle_alpha   110.35
_cell_angle_beta   110.35
_cell_angle_gamma   46.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiNi2
_chemical_formula_sum   'Hf1 Si1 Ni2'
_cell_volume   56.34
_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  0.62  0.0  0.1  1.0
  Si  Si3  1  0.18  0.0  0.58  1.0
  Ni  Ni1  1  0.99  0.0  0.16  1.0
  Ni  Ni2  1  0.65  0.0  0.33  1.0

data_HfSiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.34
_cell_length_c   4.44
_cell_angle_alpha   110.35
_cell_angle_beta   90.0
_cell_angle_gamma   113.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiNi2
_chemical_formula_sum   'Hf1 Si1 Ni2'
_cell_volume   56.34
_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  0.38  0.9  1.0
  Si  Si1  1  0.0  0.82  0.42  1.0
  Ni  Ni2  1  0.0  0.01  0.84  1.0
  Ni  Ni3  1  0.0  0.35  0.67  1.0

Hf Si Ni Ni
Hf Si Ni Ni 0 3 o o o 0 2 o o o 1 2 - o o 2 3 o o o 