data_Mg2ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScNb
_chemical_formula_sum   'Mg2 Sc1 Nb1'
_cell_volume   83.55
_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  0.01  0.0  0.55  1.0
  Mg  Mg1  1  0.01  0.0  0.08  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.81  1.0

data_Mg2ScNb
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.02
_cell_length_b   4.32
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Mg2ScNb
_chemical_formula_sum   'Mg4 Sc2 Nb2'
_cell_volume   167.1
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.0  0.0  0.45  1.0
  Mg  Mg1  2  0.0  0.0  0.92  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Nb  Nb3  2  0.0  0.0  0.19  1.0

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