data_[Na2Ca2I4O16]
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 [I-4m2]
_cell_length_a [7.6336]
_cell_length_b [7.6336]
_cell_length_c [6.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NaCa(IO4)2]
_chemical_formula_sum '[Na2 Ca2 I4 O16]'
_cell_volume [395.4166]
_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  0.0000  0.5000  0.7500  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  I  I2  2  0.0000  0.0000  0.5000  1
  I  I3  2  0.0000  0.5000  0.2500  1
  O  O4  8  0.0000  0.1816  0.6748  1
  O  O5  8  0.0000  0.3114  0.0792  1
]