data_LiGeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   122.2
_cell_angle_beta   122.2
_cell_angle_gamma   86.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGeTe2
_chemical_formula_sum   'Li1 Ge1 Te2'
_cell_volume   99.69
_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  Li1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.85  1.0
  Te  Te2  1  0.55  0.0  0.92  1.0
  Te  Te3  1  0.0  0.55  0.92  1.0

data_LiGeTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   133.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiGeTe2
_chemical_formula_sum   'Li2 Ge2 Te4'
_cell_volume   199.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.0  0.0  0.85  1.0
  Te  Te2  4  0.23  0.23  0.38  1.0

Li Ge Te Te