data_Cs2KTbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   7.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2KTbCl6
_chemical_formula_sum   'Cs2 K1 Tb1 Cl6'
_cell_volume   354.05
_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  0.42  0.42  0.42  1.0
  Cs  Cs7  1  0.81  0.81  0.81  1.0
  K  K8  1  0.0  0.0  0.0  1.0
  Tb  Tb9  1  0.61  0.61  0.61  1.0
  Cl  Cl0  1  0.26  0.61  0.61  1.0
  Cl  Cl1  1  0.61  0.26  0.61  1.0
  Cl  Cl2  1  0.61  0.61  0.97  1.0
  Cl  Cl3  1  0.61  0.97  0.61  1.0
  Cl  Cl4  1  0.97  0.61  0.61  1.0
  Cl  Cl5  1  0.61  0.61  0.26  1.0

data_Cs2KTbCl6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   19.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2KTbCl6
_chemical_formula_sum   'Cs6 K3 Tb3 Cl18'
_cell_volume   1062.14
_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  0.19  1.0
  Cs  Cs1  3  0.0  0.0  0.58  1.0
  K  K2  3  0.0  0.0  0.0  1.0
  Tb  Tb3  3  0.0  0.0  0.39  1.0
  Cl  Cl4  9  0.09  0.55  0.93  1.0
  Cl  Cl5  9  0.21  0.43  0.17  1.0

Cs Cs K Tb Cl Cl Cl Cl Cl Cl
Cs Cs K Tb Cl Cl Cl Cl Cl Cl 0 4 o o o 0 5 o o o 0 9 o o o 0 2 + o o 0 2 o + o 0 2 o o + 1 6 o o o 1 7 o o o 1 8 o o o 1 2 + + + 2 9 - - o 2 9 - o o 2 9 o - o 2 8 - - o 2 8 - o - 2 7 - - o 2 7 o - - 2 3 - - o 2 3 - o - 2 3 o - - 2 5 - o - 2 5 - o o 2 5 o o - 2 6 - o - 2 6 o - - 2 4 o - - 2 4 o - o 2 4 o o - 3 5 o o o 3 4 o o o 3 9 o o o 3 8 o o o 3 7 o o o 3 6 o o o 4 8 - o o 5 7 o - o 6 9 o o + 