data_Na3GdI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   7.87
_cell_angle_alpha   99.73
_cell_angle_beta   99.73
_cell_angle_gamma   119.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3GdI6
_chemical_formula_sum   'Na3 Gd1 I6'
_cell_volume   400.75
_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  0.96  0.72  0.0  1.0
  Na  Na1  1  0.64  0.49  0.7  1.0
  Na  Na2  1  0.96  0.28  0.0  1.0
  Gd  Gd3  1  0.96  0.17  0.0  1.0
  I  I4  1  0.42  0.99  0.78  1.0
  I  I5  1  0.27  0.18  0.8  1.0
  I  I6  1  0.26  0.83  0.81  1.0
  I  I7  1  0.0  0.18  0.6  1.0
  I  I8  1  0.02  0.83  0.59  1.0
  I  I9  1  0.86  0.99  0.63  1.0

data_Na3GdI6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.87
_cell_length_b   7.89
_cell_length_c   7.89
_cell_angle_alpha   119.76
_cell_angle_beta   99.73
_cell_angle_gamma   99.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3GdI6
_chemical_formula_sum   'Na3 Gd1 I6'
_cell_volume   400.75
_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  0.0  0.96  0.72  1.0
  Na  Na1  1  0.0  0.96  0.28  1.0
  Na  Na2  1  0.7  0.64  0.49  1.0
  Gd  Gd3  1  0.0  0.96  0.17  1.0
  I  I4  1  0.59  0.02  0.83  1.0
  I  I5  1  0.6  0.0  0.18  1.0
  I  I6  1  0.63  0.86  0.99  1.0
  I  I7  1  0.78  0.42  0.99  1.0
  I  I8  1  0.8  0.27  0.18  1.0
  I  I9  1  0.81  0.26  0.83  1.0

Na Na Na Gd I I I I I I
Na Na Na Gd I I I I I I 0 1 o o - 0 6 + o - 1 5 o o o 1 8 + o o 2 3 o o o 4 6 o o o 4 5 o + o 4 8 o o o 5 8 o - o 5 9 - - o 5 7 o o o 5 6 o - o 6 8 o o o 7 9 - - o 8 9 - o o 