data_Na3DyCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3DyCl6
_chemical_formula_sum   'Na3 Dy1 Cl6'
_cell_volume   300.26
_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  0.66  0.66  0.66  1.0
  Na  Na1  1  0.97  0.97  0.97  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Dy  Dy3  1  0.31  0.31  0.31  1.0
  Cl  Cl4  1  0.93  0.31  0.31  1.0
  Cl  Cl5  1  0.31  0.31  0.93  1.0
  Cl  Cl6  1  0.7  0.31  0.31  1.0
  Cl  Cl7  1  0.31  0.93  0.31  1.0
  Cl  Cl8  1  0.31  0.7  0.31  1.0
  Cl  Cl9  1  0.31  0.31  0.7  1.0

data_Na3DyCl6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   18.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na3DyCl6
_chemical_formula_sum   'Na9 Dy3 Cl18'
_cell_volume   900.79
_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
  Na  Na0  3  0.0  0.0  -0.0  1.0
  Na  Na1  3  0.0  0.0  0.03  1.0
  Na  Na2  3  0.0  0.0  0.34  1.0
  Dy  Dy3  3  0.0  0.0  0.69  1.0
  Cl  Cl4  9  0.08  0.54  0.22  1.0
  Cl  Cl5  9  0.21  0.41  0.48  1.0

Na Na Na Dy Cl Cl Cl Cl Cl Cl
Na Na Na Dy Cl Cl Cl Cl Cl Cl 0 9 o o o 0 9 o + o 0 9 + o o 0 6 o o o 0 6 o o + 0 6 o + o 0 5 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 8 o o o 0 8 o o + 0 8 + o o 0 7 o o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 0 4 o o o 1 2 + + + 3 7 o - o 3 4 - o o 3 5 o o - 3 9 o o o 3 8 o o o 3 6 o o o 4 6 o o o 5 9 o o o 7 8 o o o 