data_LiNb2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   3.22
_cell_angle_alpha   104.95
_cell_angle_beta   104.95
_cell_angle_gamma   123.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Bi
_chemical_formula_sum   'Li1 Nb2 Bi1'
_cell_volume   78.87
_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
  Nb  Nb2  1  0.4  0.62  0.0  1.0
  Nb  Nb3  1  0.4  0.38  0.0  1.0
  Bi  Bi0  1  0.79  0.0  0.0  1.0

data_LiNb2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.67
_cell_length_c   5.95
_cell_angle_alpha   112.58
_cell_angle_beta   104.95
_cell_angle_gamma   91.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Bi
_chemical_formula_sum   'Li1 Nb2 Bi1'
_cell_volume   78.87
_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
  Nb  Nb1  1  0.38  0.38  0.77  1.0
  Nb  Nb2  1  0.62  0.62  0.02  1.0
  Bi  Bi3  1  0.0  0.0  0.79  1.0

Li Nb Nb Bi