data_MgNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb3
_chemical_formula_sum   'Mg4 Nb12'
_cell_volume   295.06
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.87  1.0
  Mg  Mg2  1  0.0  0.41  0.43  1.0
  Mg  Mg3  1  0.96  0.71  0.3  1.0
  Nb  Nb4  1  0.52  0.56  0.0  1.0
  Nb  Nb5  1  0.52  0.56  0.87  1.0
  Nb  Nb6  1  0.0  0.78  0.3  1.0
  Nb  Nb7  1  0.58  0.23  0.3  1.0
  Nb  Nb8  1  0.54  0.89  0.43  1.0
  Nb  Nb9  1  0.96  0.0  0.0  1.0
  Nb  Nb10  1  0.96  0.0  0.87  1.0
  Nb  Nb11  1  0.48  0.56  0.0  1.0
  Nb  Nb12  1  0.48  0.56  0.87  1.0
  Nb  Nb13  1  0.42  0.23  0.3  1.0
  Nb  Nb14  1  0.38  0.89  0.43  1.0
  Nb  Nb15  1  0.96  0.35  0.43  1.0

data_MgNb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb3
_chemical_formula_sum   'Mg4 Nb12'
_cell_volume   295.06
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.87  1.0
  Mg  Mg2  1  0.0  0.41  0.43  1.0
  Mg  Mg3  1  0.96  0.71  0.3  1.0
  Nb  Nb4  1  0.0  0.78  0.3  1.0
  Nb  Nb5  1  0.38  0.89  0.43  1.0
  Nb  Nb6  1  0.42  0.23  0.3  1.0
  Nb  Nb7  1  0.48  0.56  -0.0  1.0
  Nb  Nb8  1  0.48  0.56  0.87  1.0
  Nb  Nb9  1  0.52  0.56  -0.0  1.0
  Nb  Nb10  1  0.52  0.56  0.87  1.0
  Nb  Nb11  1  0.54  0.89  0.43  1.0
  Nb  Nb12  1  0.58  0.23  0.3  1.0
  Nb  Nb13  1  0.96  0.0  -0.0  1.0
  Nb  Nb14  1  0.96  0.0  0.87  1.0
  Nb  Nb15  1  0.96  0.35  0.43  1.0

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