data_[Sr3Ca3In6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [8.5313]
_cell_length_b [8.5313]
_cell_length_c [22.1275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrCa(InI3)2]
_chemical_formula_sum '[Sr3 Ca3 In6 I18]'
_cell_volume [1394.7403]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.1787  1
  Ca  Ca1  3  0.0000  0.0000  0.6776  1
  In  In2  3  0.0000  0.0000  0.4791  1
  In  In3  3  0.0000  0.0000  0.9804  1
  I  I4  9  0.0553  0.3378  0.7524  1
  I  I5  9  0.0614  0.7051  0.2551  1
]