data_[As1I5Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8315]
_cell_length_b [7.8416]
_cell_length_c [9.3943]
_cell_angle_alpha [113.5837]
_cell_angle_beta [91.1572]
_cell_angle_gamma [94.0273]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsI5Cl6]
_chemical_formula_sum '[As1 I5 Cl6]'
_cell_volume [526.6903]
_cell_formula_units_Z [1]
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
[
  As  As0  1  0.5000  0.0000  0.5000  1.0
  I  I1  2  0.1115  0.3625  0.2495  1.0
  I  I2  2  0.1557  0.4165  0.7453  1.0
  I  I3  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  2  0.2235  0.9073  0.4125  1.0
  Cl  Cl5  2  0.4134  0.2009  0.7519  1.0
  Cl  Cl6  2  0.4986  0.2342  0.4147  1.0
]