data_LiNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   4.98
_cell_angle_alpha   104.95
_cell_angle_beta   104.95
_cell_angle_gamma   30.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2As
_chemical_formula_sum   'Li1 Nb2 As1'
_cell_volume   70.62
_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  0.35  0.0  0.52  1.0
  Nb  Nb3  1  0.73  0.0  0.28  1.0
  As  As0  1  0.54  0.0  0.4  1.0

data_LiNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.98
_cell_length_c   5.39
_cell_angle_alpha   104.95
_cell_angle_beta   105.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2As
_chemical_formula_sum   'Li1 Nb2 As1'
_cell_volume   70.62
_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  0.0  0.28  0.73  1.0
  Nb  Nb2  1  0.0  0.52  0.35  1.0
  As  As3  1  0.0  0.4  0.54  1.0

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