data_Li2NbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbSe
_chemical_formula_sum   'Li2 Nb1 Se1'
_cell_volume   68.89
_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  0.29  0.4  0.39  1.0
  Li  Li1  1  0.29  0.6  0.39  1.0
  Nb  Nb2  1  0.59  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Li2NbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.18
_cell_length_c   5.45
_cell_angle_alpha   118.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbSe
_chemical_formula_sum   'Li2 Nb1 Se1'
_cell_volume   68.89
_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  0.39  0.4  0.69  1.0
  Li  Li1  1  0.39  0.6  0.9  1.0
  Nb  Nb2  1  -0.0  0.0  0.59  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Li Li Nb Se