data_MgScNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.59
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScNb2
_chemical_formula_sum   'Mg1 Sc1 Nb2'
_cell_volume   78.22
_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
  Sc  Sc3  1  0.7  0.29  0.0  1.0
  Nb  Nb1  1  0.0  0.29  0.51  1.0
  Nb  Nb2  1  0.7  0.0  0.51  1.0

data_MgScNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.59
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScNb2
_chemical_formula_sum   'Mg1 Sc1 Nb2'
_cell_volume   78.22
_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
  Sc  Sc1  1  0.7  0.29  0.0  1.0
  Nb  Nb2  1  0.0  0.29  0.51  1.0
  Nb  Nb3  1  0.7  0.0  0.51  1.0

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