data_[Ca8Sb2I10]
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 [19.8563]
_cell_length_b [4.5585]
_cell_length_c [9.0913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4SbI5]
_chemical_formula_sum '[Ca8 Sb2 I10]'
_cell_volume [800.6087]
_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  4  0.0027  0.0000  0.2352  1.0
  Ca  Ca1  4  0.1599  0.5000  0.0915  1.0
  Sb  Sb2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.1672  0.0000  0.3326  1.0
  I  I4  4  0.1701  0.0000  0.8452  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]