data_Cs2LiLaBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2LiLaBr6
_chemical_formula_sum   'Cs2 Li1 La1 Br6'
_cell_volume   377.76
_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  Cs6  1  0.61  0.61  0.61  1.0
  Cs  Cs7  1  0.87  0.87  0.87  1.0
  Li  Li9  1  0.0  0.0  0.0  1.0
  La  La8  1  0.74  0.74  0.74  1.0
  Br  Br0  1  0.69  0.74  0.74  1.0
  Br  Br1  1  0.78  0.74  0.74  1.0
  Br  Br2  1  0.74  0.78  0.74  1.0
  Br  Br3  1  0.74  0.69  0.74  1.0
  Br  Br4  1  0.74  0.74  0.78  1.0
  Br  Br5  1  0.74  0.74  0.69  1.0

data_Cs2LiLaBr6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   19.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2LiLaBr6
_chemical_formula_sum   'Cs6 Li3 La3 Br18'
_cell_volume   1133.28
_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  0.13  1.0
  Cs  Cs1  3  0.0  0.0  0.39  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  La  La3  3  0.0  0.0  0.26  1.0
  Br  Br4  9  0.02  0.03  0.25  1.0
  Br  Br5  9  0.03  0.02  0.28  1.0

Cs Cs Li La Br Br Br Br Br Br
Cs Cs Li La Br Br Br Br Br Br 0 9 o o o 0 7 o o o 0 4 o o o 0 3 o o o 1 8 o o o 1 6 o o o 1 5 o o o 1 3 o o o 1 2 + + + 3 7 o o o 3 4 o o o 3 9 o o o 3 8 o o o 3 6 o o o 3 5 o o o 4 7 o o o 4 9 o o o 5 8 o o o 5 6 o o o 6 8 o o o 7 9 o o o 