data_[Ag4As4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  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 [8.4719]
_cell_length_b [12.8677]
_cell_length_c [18.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgAsI3]
_chemical_formula_sum '[Ag4 As4 I12]'
_cell_volume [2032.5740]
_cell_formula_units_Z [4]
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
[
  Ag  Ag0  4  0.0000  0.3427  0.0000  1
  As  As1  4  0.0163  0.0000  0.9300  1
  I  I2  8  0.1629  0.1715  0.0893  1
  I  I3  4  0.1257  0.5000  0.0977  1
]