data_RbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93
_cell_length_b   10.98
_cell_length_c   26.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbI3
_chemical_formula_sum   'Rb2 I6'
_cell_volume   2646.95
_cell_formula_units_Z   2
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
  Rb  Rb0  1  0.83  0.49  0.06  1.0
  Rb  Rb1  1  0.33  0.01  0.06  1.0
  I  I2  1  0.37  0.52  0.06  1.0
  I  I3  1  0.87  0.98  0.06  1.0
  I  I4  1  0.57  0.73  0.06  1.0
  I  I5  1  0.07  0.77  0.06  1.0
  I  I6  1  0.66  0.2  0.06  1.0
  I  I7  1  0.16  0.3  0.06  1.0

Rb Rb I I I I I I 0 6 o o o 0 4 o o o 0 2 o o o 0 7 + o o 0 5 + o o 1 5 o - o 1 3 - - o 1 7 o o o 1 4 o - o 1 6 o o o 2 7 o o o 2 4 o o o 3 6 o + o 3 5 + o o 
data_RbI3
_symmetry_space_group_name_H-M   Pmc2_1
_cell_length_a   26.99
_cell_length_b   10.98
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   26
_chemical_formula_structural   RbI3
_chemical_formula_sum   'Rb2 I6'
_cell_volume   2646.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z+1/2'
  3  '-x, y, z'
  4  'x, -y, z+1/2'
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
  Rb  Rb0  2  0.5  0.24  0.83  1.0
  I  I1  2  0.5  0.05  0.16  1.0
  I  I2  2  0.5  0.27  0.37  1.0
  I  I3  2  0.5  0.48  0.57  1.0
