data_LiNbSi2
_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   136.69
_cell_angle_beta   136.69
_cell_angle_gamma   62.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbSi2
_chemical_formula_sum   'Li1 Nb1 Si2'
_cell_volume   56.57
_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  0.83  0.0  0.11  1.0
  Si  Si2  1  0.0  0.0  0.23  1.0
  Si  Si3  1  0.0  0.83  0.11  1.0

data_LiNbSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   4.96
_cell_angle_alpha   111.66
_cell_angle_beta   111.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbSi2
_chemical_formula_sum   'Li1 Nb1 Si2'
_cell_volume   56.57
_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  0.89  0.0  0.72  1.0
  Si  Si2  1  0.72  0.83  0.72  1.0
  Si  Si3  1  0.77  0.0  0.77  1.0

Li Nb Si Si