data_LiHf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Ni
_chemical_formula_sum   'Li1 Hf2 Ni1'
_cell_volume   75.66
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.05  0.0  0.19  1.0
  Hf  Hf1  1  0.05  0.0  0.63  1.0
  Ni  Ni3  1  0.0  0.0  0.41  1.0

data_LiHf2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiHf2Ni
_chemical_formula_sum   'Li1 Hf2 Ni1'
_cell_volume   75.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.05  0.0  0.19  1.0
  Hf  Hf2  1  0.05  0.0  0.63  1.0
  Ni  Ni3  1  0.0  0.0  0.41  1.0

Li Hf Hf Ni
Li Hf Hf Ni 0 1 o o o 1 3 o o o 2 3 o o o 