data_LiHfTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfTa2
_chemical_formula_sum   'Li1 Hf1 Ta2'
_cell_volume   76.41
_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  Li1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.75  1.0
  Ta  Ta2  1  0.42  0.42  0.4  1.0
  Ta  Ta3  1  0.42  0.42  0.11  1.0

data_LiHfTa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHfTa2
_chemical_formula_sum   'Li2 Hf2 Ta4'
_cell_volume   152.82
_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  0.75  1.0
  Ta  Ta2  2  0.42  0.0  0.11  1.0
  Ta  Ta3  2  0.42  0.0  0.4  1.0

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