data_[Ca2Sc4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6150]
_cell_length_b [4.2239]
_cell_length_c [11.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(ScI3)2]
_chemical_formula_sum '[Ca2 Sc4 I12]'
_cell_volume [728.0923]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1
  Sc  Sc1  4  0.1842  0.5000  0.8624  1
  I  I2  4  0.0418  0.0000  0.7966  1
  I  I3  4  0.1490  0.5000  0.5710  1
  I  I4  4  0.1860  0.5000  0.1204  1
]