data_Mg3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   151.18
_cell_angle_beta   128.72
_cell_angle_gamma   59.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Nb
_chemical_formula_sum   'Mg3 Nb1'
_cell_volume   80.85
_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
  Mg  Mg0  1  0.49  0.0  0.61  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.6  0.6  1.0
  Nb  Nb3  1  0.0  0.0  0.2  1.0

data_Mg3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.2
_cell_length_c   6.01
_cell_angle_alpha   115.64
_cell_angle_beta   104.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Nb
_chemical_formula_sum   'Mg3 Nb1'
_cell_volume   80.85
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.4  0.0  0.0  1.0
  Mg  Mg2  1  0.89  0.39  0.89  1.0
  Nb  Nb3  1  0.8  0.8  0.8  1.0

Mg Mg Mg Nb
Mg Mg Mg Nb 0 3 o o o 0 3 + o + 0 1 o o o 0 1 + o + 0 0 o + + 0 2 + - o 0 2 + o + 1 2 o - - 1 3 o o o 