data_[Ce2Sc2I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1162]
_cell_length_b [4.1512]
_cell_length_c [13.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeScI5]
_chemical_formula_sum '[Ce2 Sc2 I10]'
_cell_volume [611.5974]
_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
[
  Ce  Ce0  2  0.0545  0.2500  0.1798  1
  Sc  Sc1  2  0.4742  0.7500  0.3687  1
  I  I2  2  0.0063  0.2500  0.6522  1
  I  I3  2  0.1342  0.2500  0.9416  1
  I  I4  2  0.2838  0.7500  0.1856  1
  I  I5  2  0.3304  0.2500  0.4629  1
  I  I6  2  0.4018  0.7500  0.7321  1
]