data_[Ca2Sb4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8164]
_cell_length_b [13.0794]
_cell_length_c [8.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(SbI4)2]
_chemical_formula_sum '[Ca2 Sb4 I16]'
_cell_volume [1236.1080]
_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  0.0000  0.0000  1.0
  Sb  Sb1  4  0.1718  0.0000  0.5788  1.0
  I  I2  8  0.0909  0.1672  0.7715  1.0
  I  I3  4  0.1021  0.5000  0.2619  1.0
  I  I4  4  0.2433  0.0000  0.2353  1.0
]