data_HfSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   136.72
_cell_angle_beta   136.72
_cell_angle_gamma   62.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Ni
_chemical_formula_sum   'Hf1 Si2 Ni1'
_cell_volume   58.95
_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  0.29  1.0
  Si  Si2  1  0.85  0.0  0.14  1.0
  Si  Si3  1  0.0  0.85  0.14  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_HfSi2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   121.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSi2Ni
_chemical_formula_sum   'Hf2 Si4 Ni2'
_cell_volume   117.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.21  0.5  0.71  1.0
  Si  Si1  4  0.28  0.43  0.71  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0

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