data_Na2SrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.94
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SrSc
_chemical_formula_sum   'Na2 Sr1 Sc1'
_cell_volume   144.79
_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  0.0  0.0  1.0
  Na  Na1  1  0.0  0.97  0.0  1.0
  Sr  Sr3  1  0.0  0.97  0.05  1.0
  Sc  Sc2  1  0.0  0.0  0.05  1.0

data_Na2SrSc
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.94
_cell_length_b   4.0
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Na2SrSc
_chemical_formula_sum   'Na2 Sr1 Sc1'
_cell_volume   144.79
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.97  0.0  0.0  1.0
  Sr  Sr2  1  0.97  0.0  0.05  1.0
  Sc  Sc3  1  0.0  0.0  0.05  1.0

Na Na Sr Sc
Na Na Sr Sc 0 1 o - o 2 3 o + o 