data_[Li2In2Ge2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4664]
_cell_length_b [3.8806]
_cell_length_c [11.3562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiInGeSe3]
_chemical_formula_sum '[Li2 In2 Ge2 Se6]'
_cell_volume [280.0647]
_cell_formula_units_Z [2]
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  0.0498  0.2500  0.6591  1
  In  In1  2  0.4538  0.7500  0.3479  1
  Ge  Ge2  2  0.3678  0.2500  0.0576  1
  Se  Se3  2  0.1612  0.7500  0.1347  1
  Se  Se4  2  0.2312  0.2500  0.4475  1
  Se  Se5  2  0.3318  0.7500  0.7571  1
]