data_[Na6Ca3Ge3I18]
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
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.9500]
_cell_length_b [7.9500]
_cell_length_c [21.3512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2CaGeI6]
_chemical_formula_sum '[Na6 Ca3 Ge3 I18]'
_cell_volume [1168.6558]
_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  0.0142  1.0
  Na  Na1  3  0.0000  0.0000  0.5165  1.0
  Ca  Ca2  3  0.0000  0.0000  0.8232  1.0
  Ge  Ge3  3  0.0000  0.0000  0.3251  1.0
  I  I4  9  0.0044  0.3651  0.5818  1.0
  I  I5  9  0.0167  0.7031  0.4125  1.0
]