data_[Li4Ge4Se4]
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 [7.4284]
_cell_length_b [4.2694]
_cell_length_c [8.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiGeSe]
_chemical_formula_sum '[Li4 Ge4 Se4]'
_cell_volume [275.3864]
_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  2  0.0140  0.5000  0.3341  1
  Li  Li1  2  0.3298  0.5000  0.5970  1
  Ge  Ge2  2  0.0138  0.5000  0.9289  1
  Ge  Ge3  2  0.1823  0.0000  0.0155  1
  Se  Se4  2  0.1811  0.0000  0.2931  1
  Se  Se5  2  0.4976  0.0000  0.6523  1
]