data_[Cu4Ag8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.6747]
_cell_length_b [7.8937]
_cell_length_c [7.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CuAg2I3]
_chemical_formula_sum '[Cu4 Ag8 I12]'
_cell_volume [802.4612]
_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
[
  Cu  Cu0  4  0.0000  0.1581  0.4454  1
  Ag  Ag1  8  0.1627  0.3314  0.9447  1
  I  I2  8  0.1566  0.3213  0.5585  1
  I  I3  4  0.0000  0.1465  0.0902  1
]