data_LiHf2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.3
_cell_length_b   10.3
_cell_length_c   10.3
_cell_angle_alpha   17.29
_cell_angle_beta   17.29
_cell_angle_gamma   17.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Nb
_chemical_formula_sum   'Li1 Hf2 Nb1'
_cell_volume   84.23
_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  0.0  0.0  0.96  1.0
  Hf  Hf1  1  0.0  0.0  0.47  1.0
  Nb  Nb3  1  0.0  0.0  0.21  1.0

data_LiHf2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.1
_cell_length_c   10.3
_cell_angle_alpha   90.0
_cell_angle_beta   100.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHf2Nb
_chemical_formula_sum   'Li2 Hf4 Nb2'
_cell_volume   168.46
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.04  1.0
  Hf  Hf2  2  0.0  0.0  0.53  1.0
  Nb  Nb3  2  0.0  0.0  0.79  1.0

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