data_[Ag24Se12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6709]
_cell_length_b [13.6609]
_cell_length_c [6.8953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ag6Se3I]
_chemical_formula_sum '[Ag24 Se12 I4]'
_cell_volume [1005.1599]
_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  8  0.1475  0.4791  0.8072  1
  Ag  Ag1  8  0.2136  0.2699  0.7981  1
  Ag  Ag2  4  0.0000  0.0141  0.5560  1
  Ag  Ag3  4  0.0000  0.2179  0.4890  1
  Se  Se4  8  0.2154  0.1100  0.5820  1
  Se  Se5  4  0.0000  0.4039  0.5382  1
  I  I6  4  0.0000  0.1867  0.0571  1
]