data_Mg3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   10.14
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Nb
_chemical_formula_sum   'Mg12 Nb4'
_cell_volume   325.21
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.79  0.53  0.32  1.0
  Mg  Mg1  1  0.25  0.12  0.43  1.0
  Mg  Mg2  1  0.25  0.08  0.43  1.0
  Mg  Mg3  1  0.34  0.06  0.53  1.0
  Mg  Mg4  1  0.34  0.01  0.53  1.0
  Mg  Mg5  1  0.98  0.6  0.22  1.0
  Mg  Mg6  1  0.2  0.53  0.98  1.0
  Mg  Mg7  1  0.84  0.12  0.67  1.0
  Mg  Mg8  1  0.84  0.08  0.67  1.0
  Mg  Mg9  1  0.92  0.06  0.77  1.0
  Mg  Mg10  1  0.92  0.01  0.77  1.0
  Mg  Mg11  1  0.39  0.6  0.88  1.0
  Nb  Nb12  1  0.38  0.6  0.17  1.0
  Nb  Nb13  1  0.21  0.53  0.07  1.0
  Nb  Nb14  1  0.97  0.6  0.13  1.0
  Nb  Nb15  1  0.79  0.53  0.03  1.0

data_Mg3Nb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.18
_cell_length_b   6.2
_cell_length_c   10.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3Nb
_chemical_formula_sum   'Mg12 Nb4'
_cell_volume   325.21
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mg  Mg0  2  0.2  0.72  0.97  1.0
  Mg  Mg1  2  0.25  0.07  0.51  1.0
  Mg  Mg2  2  0.25  0.07  0.56  1.0
  Mg  Mg3  2  0.34  0.17  0.44  1.0
  Mg  Mg4  2  0.34  0.17  0.49  1.0
  Mg  Mg5  2  0.39  0.62  0.03  1.0
  Nb  Nb6  2  0.21  0.43  0.97  1.0
  Nb  Nb7  2  0.38  0.53  0.03  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Nb Nb Nb Nb