data_[Na6Ca3In27]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4566]
_cell_length_b [6.4566]
_cell_length_c [28.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na2CaIn9]
_chemical_formula_sum '[Na6 Ca3 In27]'
_cell_volume [1046.9469]
_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  6  0.0000  0.0000  0.1410  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0000  1.0
  In  In2  18  0.0138  0.5069  0.9143  1.0
  In  In3  6  0.0000  0.0000  0.3369  1.0
  In  In4  3  -0.0000  -0.0000  0.5000  1.0
]