data_[La16Si4Ge4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.7664]
_cell_length_b [8.7770]
_cell_length_c [12.4051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [La4SiGeSe2]
_chemical_formula_sum '[La16 Si4 Ge4 Se8]'
_cell_volume [954.4854]
_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
[
  La  La0  8  0.0000  0.0071  0.7473  1.0
  La  La1  8  0.2445  0.2500  0.5036  1.0
  Si  Si2  4  0.2500  0.2500  0.7500  1.0
  Ge  Ge3  4  0.0000  0.0000  0.5000  1.0
  Se  Se4  4  0.0000  0.0000  0.0000  1.0
  Se  Se5  4  0.2500  0.2500  0.2500  1.0
]