data_[Ca2Sn2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.6132]
_cell_length_b [10.6881]
_cell_length_c [4.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaSnI4]
_chemical_formula_sum '[Ca2 Sn2 I8]'
_cell_volume [538.3241]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.0000  0.2014  0.5000  1.0
  I  I3  4  0.1954  0.5000  0.0000  1.0
]