data_Na2SrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.62
_cell_angle_alpha   98.44
_cell_angle_beta   98.44
_cell_angle_gamma   32.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SrSc
_chemical_formula_sum   'Na2 Sr1 Sc1'
_cell_volume   143.2
_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  0.15  0.0  0.5  1.0
  Na  Na1  1  0.3  0.0  0.86  1.0
  Sr  Sr3  1  0.91  0.0  0.7  1.0
  Sc  Sc2  1  0.66  0.0  0.3  1.0

data_Na2SrSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   6.37
_cell_length_c   6.62
_cell_angle_alpha   98.44
_cell_angle_beta   90.0
_cell_angle_gamma   106.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SrSc
_chemical_formula_sum   'Na2 Sr1 Sc1'
_cell_volume   143.2
_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  0.7  0.14  1.0
  Na  Na1  1  0.0  0.85  0.5  1.0
  Sr  Sr2  1  0.0  0.09  0.3  1.0
  Sc  Sc3  1  0.0  0.34  0.7  1.0

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