data_Mg2ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   149.43
_cell_angle_beta   127.24
_cell_angle_gamma   62.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScNb
_chemical_formula_sum   'Mg2 Sc1 Nb1'
_cell_volume   83.33
_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  0.56  0.0  0.08  1.0
  Mg  Mg1  1  0.0  0.0  0.54  1.0
  Sc  Sc3  1  0.0  0.0  0.53  1.0
  Nb  Nb2  1  0.56  0.0  0.07  1.0

data_Mg2ScNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   11.43
_cell_length_b   3.12
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   117.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ScNb
_chemical_formula_sum   'Mg4 Sc2 Nb2'
_cell_volume   166.65
_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
  Mg  Mg0  2  0.47  0.0  0.46  1.0
  Mg  Mg1  2  0.48  0.0  0.92  1.0
  Sc  Sc2  2  0.47  0.0  0.47  1.0
  Nb  Nb3  2  0.48  0.0  0.93  1.0

Mg Mg Sc Nb
Mg Mg Sc Nb 0 3 o o o 1 2 o o o 