data_[Ca12Sb2As4I6]
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
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7668]
_cell_length_b [13.4582]
_cell_length_c [7.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6SbAs2I3]
_chemical_formula_sum '[Ca12 Sb2 As4 I6]'
_cell_volume [788.3015]
_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  8  0.2393  0.1739  0.1967  1.0
  Ca  Ca1  4  0.2175  0.5000  0.1964  1.0
  Sb  Sb2  2  0.0000  0.0000  0.0000  1.0
  As  As3  4  0.0000  0.3334  0.0000  1.0
  I  I4  4  0.0000  0.1670  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]