data_ScIO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   7.23
_cell_length_c   26.52
_cell_angle_alpha   86.76
_cell_angle_beta   89.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIO
_chemical_formula_sum   'Sc4 I4 O4'
_cell_volume   740.77
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.75  0.38  0.46  1.0
  Sc  Sc1  1  0.25  0.12  0.54  1.0
  Sc  Sc2  1  0.25  0.62  0.54  1.0
  Sc  Sc3  1  0.75  0.88  0.46  1.0
  I  I4  1  0.75  0.15  0.38  1.0
  I  I5  1  0.75  0.35  0.61  1.0
  I  I6  1  0.25  0.85  0.62  1.0
  I  I7  1  0.25  0.65  0.39  1.0
  O  O8  1  0.75  0.63  0.5  1.0
  O  O9  1  0.25  0.37  0.5  1.0
  O  O10  1  0.75  0.12  0.5  1.0
  O  O11  1  0.25  0.88  0.5  1.0

Sc Sc Sc Sc I I I I O O O O 0 10 o o o 0 9 o o o 0 9 + o o 0 8 o o o 0 4 o o o 0 5 o o o 0 7 + o o 0 7 o o o 1 10 - o o 1 10 o o o 1 11 o - o 1 9 o o o 1 5 o o o 1 5 - o o 1 6 o - o 2 8 - o o 2 8 o o o 2 9 o o o 2 11 o o o 2 5 o o o 2 5 - o o 2 6 o o o 2 7 o o o 3 11 o o o 3 11 + o o 3 8 o o o 3 10 o + o 3 4 o + o 3 7 + o o 3 7 o o o 4 10 o o o 5 9 o o o 5 9 + o o 5 5 + o o 5 10 o o o 5 8 o o o 6 11 o o o 7 9 o o o 7 8 - o o 7 8 o o o 7 7 + o o 7 11 o o o 
data_ScIO
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   7.23
_cell_length_b   3.87
_cell_length_c   26.52
_cell_angle_alpha   90.0
_cell_angle_beta   93.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   ScIO
_chemical_formula_sum   'Sc4 I4 O4'
_cell_volume   740.77
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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
  Sc  Sc0  2  0.12  0.25  0.46  1.0
  Sc  Sc1  2  0.38  0.75  0.54  1.0
  I  I2  2  0.15  0.75  0.62  1.0
  I  I3  2  0.35  0.75  0.39  1.0
  O  O4  2  0.12  0.75  0.5  1.0
  O  O5  2  0.37  0.25  0.5  1.0
