data_[Ag4Se12I4]
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 [Pmna]
_cell_length_a [15.0700]
_cell_length_b [4.7401]
_cell_length_c [8.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [AgSe3I]
_chemical_formula_sum '[Ag4 Se12 I4]'
_cell_volume [593.3767]
_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  0.2500  0.3031  0.7500  1
  Se  Se1  8  0.1200  0.3744  0.1283  1
  Se  Se2  4  0.0000  0.3969  0.7377  1
  I  I3  4  0.1619  0.0000  0.5000  1
]