data_[In16Ag32Se48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.5921]
_cell_length_b [25.7895]
_cell_length_c [12.1798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [InAg2Se3]
_chemical_formula_sum '[In16 Ag32 Se48]'
_cell_volume [2698.8711]
_cell_formula_units_Z [16]
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
[
  In  In0  16  0.0103  0.1676  0.4169  1
  Ag  Ag1  16  0.0039  0.3336  0.4193  1
  Ag  Ag2  8  0.0000  0.0000  0.4130  1
  Ag  Ag3  8  0.0000  0.0000  0.9153  1
  Se  Se4  16  0.0010  0.2494  0.0416  1
  Se  Se5  16  0.0039  0.0836  0.5439  1
  Se  Se6  16  0.0064  0.0826  0.0391  1
]