data_Li2MgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   2.94
_cell_angle_alpha   100.01
_cell_angle_beta   100.01
_cell_angle_gamma   117.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgGe
_chemical_formula_sum   'Li2 Mg1 Ge1'
_cell_volume   71.83
_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  0.91  0.69  0.39  1.0
  Li  Li2  1  0.91  0.31  0.39  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.81  0.0  0.0  1.0

data_Li2MgGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.39
_cell_length_c   5.41
_cell_angle_alpha   116.46
_cell_angle_beta   100.01
_cell_angle_gamma   101.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgGe
_chemical_formula_sum   'Li2 Mg1 Ge1'
_cell_volume   71.83
_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  0.08  0.69  0.6  1.0
  Li  Li1  1  0.69  0.31  0.22  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  -0.0  0.0  0.81  1.0

Li Li Mg Ge
Li Li Mg Ge 0 2 + + o 0 2 + + + 0 3 o + o 0 1 o o o 1 3 o o o 2 3 - o o 