data_[Na3Ca6In3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2478]
_cell_length_b [8.2478]
_cell_length_c [21.7567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaCa2InI6]
_chemical_formula_sum '[Na3 Ca6 In3 I18]'
_cell_volume [1281.7294]
_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
[
  Na  Na0  3  0.0000  0.0000  0.3163  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0069  1.0
  Ca  Ca2  3  0.0000  0.0000  0.5108  1.0
  In  In3  3  0.0000  0.0000  0.8096  1.0
  I  I4  9  0.0327  0.3409  0.5875  1.0
  I  I5  9  0.0626  0.7166  0.0852  1.0
]