data_Cs2NaScI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaScI6
_chemical_formula_sum   'Cs2 Na1 Sc1 I6'
_cell_volume   449.27
_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
  Cs  Cs0  1  0.12  0.12  0.12  1.0
  Cs  Cs1  1  0.04  0.04  0.04  1.0
  Na  Na8  1  0.0  0.0  0.0  1.0
  Sc  Sc9  1  0.08  0.08  0.08  1.0
  I  I2  1  0.18  0.08  0.08  1.0
  I  I3  1  0.98  0.08  0.08  1.0
  I  I4  1  0.08  0.18  0.08  1.0
  I  I5  1  0.08  0.98  0.08  1.0
  I  I6  1  0.08  0.08  0.98  1.0
  I  I7  1  0.08  0.08  0.18  1.0

data_Cs2NaScI6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   21.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2NaScI6
_chemical_formula_sum   'Cs6 Na3 Sc3 I18'
_cell_volume   1347.81
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Cs  Cs0  3  0.0  0.0  0.88  1.0
  Cs  Cs1  3  0.0  0.0  0.96  1.0
  Na  Na2  3  0.0  0.0  0.0  1.0
  Sc  Sc3  3  0.0  0.0  0.92  1.0
  I  I4  9  0.03  0.07  0.89  1.0
  I  I5  9  0.07  0.03  0.95  1.0

Cs Cs Na Sc I I I I I I
Cs Cs Na Sc I I I I I I 0 9 o o o 0 6 o o o 0 4 o o o 0 3 o o o 1 5 - o o 1 7 o - o 1 8 o o - 1 2 o o o 1 3 o o o 3 7 o - o 3 5 - o o 3 8 o o - 3 9 o o o 3 6 o o o 3 4 o o o 