data_LiY2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   120.76
_cell_angle_beta   120.76
_cell_angle_gamma   88.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Ge
_chemical_formula_sum   'Li1 Y2 Ge1'
_cell_volume   89.72
_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
  Y  Y2  1  0.0  0.49  0.8  1.0
  Y  Y3  1  0.49  0.0  0.8  1.0
  Ge  Ge0  1  0.0  0.0  0.61  1.0

data_LiY2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   134.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiY2Ge
_chemical_formula_sum   'Li2 Y4 Ge2'
_cell_volume   179.44
_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
  Y  Y1  4  0.25  0.25  0.31  1.0
  Ge  Ge2  2  0.0  0.0  0.61  1.0

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