data_[Na3Ca3In6Br18]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.6593]
_cell_length_b [7.6593]
_cell_length_c [20.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaCa(InBr3)2]
_chemical_formula_sum '[Na3 Ca3 In6 Br18]'
_cell_volume [1046.3442]
_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  0.4923  1.0
  Ca  Ca1  3  0.0000  0.0000  0.9931  1.0
  In  In2  3  0.0000  0.0000  0.2976  1.0
  In  In3  3  0.0000  0.0000  0.8014  1.0
  Br  Br4  9  0.0146  0.6787  0.0665  1.0
  Br  Br5  9  0.0555  0.3652  0.5640  1.0
]