data_Na2ScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.67
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   102.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScSi
_chemical_formula_sum   'Na2 Sc1 Si1'
_cell_volume   116.27
_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
  Na  Na0  1  0.18  0.83  0.33  1.0
  Na  Na1  1  0.37  0.0  0.88  1.0
  Sc  Sc2  1  0.22  0.83  0.2  1.0
  Si  Si3  1  0.15  0.0  0.91  1.0

data_Na2ScSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.86
_cell_length_c   8.41
_cell_angle_alpha   102.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScSi
_chemical_formula_sum   'Na2 Sc1 Si1'
_cell_volume   116.27
_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
  Na  Na0  1  0.0  0.63  0.12  1.0
  Na  Na1  1  0.17  0.82  0.67  1.0
  Sc  Sc2  1  0.17  0.78  0.8  1.0
  Si  Si3  1  0.0  0.85  0.09  1.0

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