data_[Li16Ag16Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7881]
_cell_length_b [9.7523]
_cell_length_c [12.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [LiAgSe]
_chemical_formula_sum '[Li16 Ag16 Se16]'
_cell_volume [1058.4452]
_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
[
  Li  Li0  16  0.0000  0.0000  0.3584  1.0
  Ag  Ag1  16  0.1250  0.1250  0.1250  1.0
  Se  Se2  16  0.0000  0.2045  0.5000  1.0
]