data_Li2(LuGe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   13.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   138.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2(LuGe)3
_chemical_formula_sum   'Li4 Lu6 Ge6'
_cell_volume   315.25
_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  Li6  1  0.07  0.06  0.76  1.0
  Li  Li7  1  0.07  0.06  0.1  1.0
  Li  Li8  1  0.07  0.94  0.81  1.0
  Li  Li9  1  0.07  0.94  0.15  1.0
  Lu  Lu10  1  0.07  0.33  0.28  1.0
  Lu  Lu11  1  0.07  0.51  0.43  1.0
  Lu  Lu12  1  0.07  0.33  0.58  1.0
  Lu  Lu13  1  0.07  0.67  0.33  1.0
  Lu  Lu14  1  0.07  0.49  0.48  1.0
  Lu  Lu15  1  0.07  0.67  0.62  1.0
  Ge  Ge0  1  0.07  0.89  0.28  1.0
  Ge  Ge1  1  0.07  0.81  0.43  1.0
  Ge  Ge2  1  0.07  0.89  0.58  1.0
  Ge  Ge3  1  0.07  0.11  0.33  1.0
  Ge  Ge4  1  0.07  0.19  0.48  1.0
  Ge  Ge5  1  0.07  0.11  0.63  1.0

data_Li2(LuGe)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.14
_cell_length_b   5.85
_cell_length_c   13.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.75
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li2(LuGe)3
_chemical_formula_sum   'Li4 Lu6 Ge6'
_cell_volume   315.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.06  0.06  0.35  1.0
  Li  Li1  2  0.06  0.06  0.69  1.0
  Lu  Lu2  2  0.33  0.33  0.17  1.0
  Lu  Lu3  2  0.33  0.33  0.88  1.0
  Lu  Lu4  2  0.49  0.49  0.98  1.0
  Ge  Ge5  2  0.11  0.11  0.13  1.0
  Ge  Ge6  2  0.11  0.11  0.83  1.0
  Ge  Ge7  2  0.19  0.19  0.98  1.0

Li Li Li Li Lu Lu Lu Lu Lu Lu Ge Ge Ge Ge Ge Ge