data_Cs2LiScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2LiScF6
_chemical_formula_sum   'Cs2 Li1 Sc1 F6'
_cell_volume   169.37
_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  0.59  0.59  0.59  1.0
  Cs  Cs1  1  0.2  0.2  0.2  1.0
  Li  Li8  1  0.0  0.0  0.0  1.0
  Sc  Sc9  1  0.39  0.39  0.39  1.0
  F  F2  1  0.33  0.39  0.39  1.0
  F  F3  1  0.46  0.39  0.39  1.0
  F  F4  1  0.39  0.33  0.39  1.0
  F  F5  1  0.39  0.46  0.39  1.0
  F  F6  1  0.39  0.39  0.46  1.0
  F  F7  1  0.39  0.39  0.33  1.0

data_Cs2LiScF6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   15.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2LiScF6
_chemical_formula_sum   'Cs6 Li3 Sc3 F18'
_cell_volume   508.1
_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  0.41  1.0
  Cs  Cs1  3  0.0  0.0  0.8  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Sc  Sc3  3  0.0  0.0  0.61  1.0
  F  F4  9  0.02  0.04  0.59  1.0
  F  F5  9  0.04  0.02  0.63  1.0

Cs Cs Li Sc F F F F F F
Cs Cs Li Sc F F F F F F 0 8 o o o 0 7 o o o 0 5 o o o 0 3 o o o 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 9 o o o 1 6 o o o 1 4 o o o 1 3 o o o 2 9 - o o 2 9 o - o 2 9 o o - 2 8 - o o 2 8 o - o 2 8 o o - 2 7 - o o 2 7 o - o 2 7 o o - 2 6 - o o 2 6 o - o 2 6 o o - 2 5 - o o 2 5 o - o 2 5 o o - 2 4 - o o 2 4 o - o 2 4 o o - 2 3 - o o 2 3 o - o 2 3 o o - 3 6 o o o 3 4 o o o 3 9 o o o 3 8 o o o 3 7 o o o 3 5 o o o 4 6 o o o 4 9 o o o 5 8 o o o 5 7 o o o 6 9 o o o 7 8 o o o 