data_LiYGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.96
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYGe2
_chemical_formula_sum   'Li1 Y1 Ge2'
_cell_volume   77.09
_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  Li2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.0  0.11  1.0
  Ge  Ge0  1  0.57  0.98  0.91  1.0
  Ge  Ge1  1  0.57  0.98  0.31  1.0

data_LiYGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.96
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYGe2
_chemical_formula_sum   'Li1 Y1 Ge2'
_cell_volume   77.09
_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  0.0  0.0  0.0  1.0
  Y  Y1  1  0.0  0.0  0.11  1.0
  Ge  Ge2  1  0.57  0.98  0.31  1.0
  Ge  Ge3  1  0.57  0.98  0.91  1.0

Li Y Ge Ge
Li Y Ge Ge 0 1 o o o 0 2 - - - 1 3 o - o 1 3 - - o 