data_Li2TaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   133.41
_cell_angle_beta   133.41
_cell_angle_gamma   68.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaNb
_chemical_formula_sum   'Li2 Ta1 Nb1'
_cell_volume   63.38
_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  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.96  0.0  0.06  1.0
  Ta  Ta3  1  0.0  0.96  0.06  1.0
  Nb  Nb2  1  0.0  0.0  0.11  1.0

data_Li2TaNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   4.96
_cell_angle_alpha   113.3
_cell_angle_beta   113.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaNb
_chemical_formula_sum   'Li2 Ta1 Nb1'
_cell_volume   63.38
_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  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.94  0.0  0.91  1.0
  Ta  Ta2  1  0.91  0.96  0.91  1.0
  Nb  Nb3  1  0.89  0.0  0.89  1.0

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