data_[Li1Ge1Te2]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8113]
_cell_length_b [4.2130]
_cell_length_c [6.6539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiGeTe2]
_chemical_formula_sum '[Li1 Ge1 Te2]'
_cell_volume [106.8407]
_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  0.5000  0.0000  0.6523  1.0
  Ge  Ge1  1  0.0000  0.5000  0.1894  1.0
  Te  Te2  1  0.0000  0.5000  0.5882  1.0
  Te  Te3  1  0.5000  0.0000  0.0888  1.0
]