data_[Sr4Ca4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.9501]
_cell_length_b [7.9501]
_cell_length_c [16.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [SrCaI4]
_chemical_formula_sum '[Sr4 Ca4 I16]'
_cell_volume [1044.3932]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.0000  0.0000  0.5000  1.0
  I  I2  16  0.2030  0.2379  0.8448  1.0
]