data_[Ca3In9Ga9I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5168]
_cell_length_b [9.5168]
_cell_length_c [24.1689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaIn3Ga3I8]
_chemical_formula_sum '[Ca3 In9 Ga9 I24]'
_cell_volume [1895.7017]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  In  In1  9  0.0000  0.5000  0.5000  1.0
  Ga  Ga2  9  0.0000  0.5000  0.0000  1.0
  I  I3  18  0.0147  0.5073  0.7410  1.0
  I  I4  6  0.0000  0.0000  0.2556  1.0
]