data_La3Nb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.7
_cell_length_b   12.7
_cell_length_c   12.7
_cell_angle_alpha   15.76
_cell_angle_beta   15.76
_cell_angle_gamma   15.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Nb2
_chemical_formula_sum   'La3 Nb2'
_cell_volume   131.64
_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
  La  La0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.0  0.79  1.0
  La  La2  1  0.0  0.0  0.83  1.0
  Nb  Nb3  1  0.0  0.0  0.84  1.0
  Nb  Nb4  1  0.0  0.0  0.79  1.0

data_La3Nb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   3.48
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   99.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La3Nb2
_chemical_formula_sum   'La6 Nb4'
_cell_volume   263.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  -0.0  0.0  0.21  1.0
  La  La1  2  0.0  0.0  0.0  1.0
  La  La2  2  0.0  0.0  0.17  1.0
  Nb  Nb3  2  -0.0  0.0  0.21  1.0
  Nb  Nb4  2  0.0  0.0  0.16  1.0

La La La Nb Nb 0 3 o o - 0 2 o o - 1 4 o o o 2 3 o o o 