data_LiTa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   2.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Nb
_chemical_formula_sum   'Li1 Ta2 Nb1'
_cell_volume   71.25
_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
  Ta  Ta2  1  0.45  0.69  0.33  1.0
  Ta  Ta3  1  0.45  0.31  0.33  1.0
  Nb  Nb1  1  0.89  0.0  0.0  1.0

data_LiTa2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   115.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Nb
_chemical_formula_sum   'Li1 Ta2 Nb1'
_cell_volume   71.25
_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
  Ta  Ta1  1  0.33  0.45  0.31  1.0
  Ta  Ta2  1  0.33  0.45  0.69  1.0
  Nb  Nb3  1  0.0  0.89  0.0  1.0

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