data_[Li2Sc1Ge1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7655]
_cell_length_b [3.8200]
_cell_length_c [6.7949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2ScGeSe4]
_chemical_formula_sum '[Li2 Sc1 Ge1 Se4]'
_cell_volume [165.5452]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Li  Li1  1  0.5000  0.5000  0.0000  1.0
  Sc  Sc2  1  0.5000  0.0000  0.5000  1.0
  Ge  Ge3  1  0.0000  0.5000  0.5000  1.0
  Se  Se4  2  0.2488  0.0000  0.7415  1.0
  Se  Se5  2  0.2497  0.5000  0.2602  1.0
]