data_NaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc
_chemical_formula_sum   'Na2 Sc2'
_cell_volume   113.05
_cell_formula_units_Z   2
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
  Na  Na0  1  0.97  0.3  0.51  1.0
  Na  Na1  1  0.97  0.7  0.52  1.0
  Sc  Sc2  1  0.97  0.3  0.67  1.0
  Sc  Sc3  1  0.97  0.7  0.36  1.0

data_NaSc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.52
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaSc
_chemical_formula_sum   'Na2 Sc2'
_cell_volume   113.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Na  Na0  2  0.5  0.3  0.5  1.0
  Sc  Sc1  2  0.5  0.3  0.65  1.0

Na Na Sc Sc
Na Na Sc Sc 0 1 o o o 0 2 o o o 1 3 o o o 