data_LiNb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   133.58
_cell_angle_beta   133.58
_cell_angle_gamma   67.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Pd
_chemical_formula_sum   'Li1 Nb2 Pd1'
_cell_volume   64.92
_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  0.98  0.0  0.08  1.0
  Nb  Nb2  1  0.0  0.0  0.16  1.0
  Pd  Pd3  1  0.0  0.98  0.08  1.0

data_LiNb2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.01
_cell_angle_alpha   113.21
_cell_angle_beta   113.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Pd
_chemical_formula_sum   'Li1 Nb2 Pd1'
_cell_volume   64.92
_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  0.08  0.11  0.11  1.0
  Nb  Nb2  1  0.16  0.16  0.16  1.0
  Pd  Pd3  1  0.11  0.08  0.11  1.0

Li Nb Nb Pd