data_NaAlGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16
_cell_length_b   9.16
_cell_length_c   9.16
_cell_angle_alpha   19.92
_cell_angle_beta   19.92
_cell_angle_gamma   19.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlGe2
_chemical_formula_sum   'Na1 Al1 Ge2'
_cell_volume   78.11
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.47  1.0
  Ge  Ge1  1  0.0  0.0  0.46  1.0
  Ge  Ge2  1  0.0  0.0  0.48  1.0

data_NaAlGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   3.17
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   101.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaAlGe2
_chemical_formula_sum   'Na2 Al2 Ge4'
_cell_volume   156.22
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.53  1.0
  Ge  Ge2  2  0.0  0.0  0.52  1.0
  Ge  Ge3  2  0.0  0.0  0.54  1.0

Na Al Ge Ge
Na Al Ge Ge 0 0 o + - 0 0 + - o 0 0 + o - 1 2 o o o 1 3 o o o 