data_[Na2Ca4I2O12]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5938]
_cell_length_b [5.8533]
_cell_length_c [9.7685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCa2IO6]
_chemical_formula_sum '[Na2 Ca4 I2 O12]'
_cell_volume [264.3892]
_cell_formula_units_Z [2]
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  2  0.5000  0.0000  0.5000  1.0
  Ca  Ca1  4  0.2737  0.0561  0.7566  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
  O  O3  4  0.1046  0.0588  0.2191  1.0
  O  O4  4  0.2380  0.7320  0.0740  1.0
  O  O5  4  0.3236  0.1755  0.0467  1.0
]