data_[Li4Ge4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0258]
_cell_length_b [9.5323]
_cell_length_c [6.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiGeSe2]
_chemical_formula_sum '[Li4 Ge4 Se8]'
_cell_volume [407.5017]
_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
[
  Li  Li0  4  0.4998  0.2599  0.5078  1.0
  Ge  Ge1  2  0.0993  0.0000  0.0804  1.0
  Ge  Ge2  2  0.4829  0.0000  0.9726  1.0
  Se  Se3  4  0.1517  0.2939  0.0230  1.0
  Se  Se4  2  0.1473  0.0000  0.5373  1.0
  Se  Se5  2  0.4676  0.0000  0.3480  1.0
]