data_[In8Ag8Se16]
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 [8.0464]
_cell_length_b [11.5067]
_cell_length_c [8.0452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [InAgSe2]
_chemical_formula_sum '[In8 Ag8 Se16]'
_cell_volume [744.8854]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.8705  1
  Ag  Ag1  8  0.0000  0.0000  0.3754  1
  Se  Se2  16  0.0003  0.2392  0.8741  1
]