data_Mg2AlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   9.63
_cell_angle_alpha   18.47
_cell_angle_beta   18.47
_cell_angle_gamma   18.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlGe
_chemical_formula_sum   'Mg2 Al1 Ge1'
_cell_volume   78.18
_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
  Mg  Mg2  1  0.0  0.0  0.07  1.0
  Mg  Mg3  1  0.0  0.0  0.31  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.19  1.0

data_Mg2AlGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   3.09
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   100.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2AlGe
_chemical_formula_sum   'Mg4 Al2 Ge2'
_cell_volume   156.36
_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
  Mg  Mg0  2  0.0  0.0  0.69  1.0
  Mg  Mg1  2  0.0  0.0  0.93  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Ge  Ge3  2  0.0  0.0  0.81  1.0

Mg Mg Al Ge
Mg Mg Al Ge 0 2 o o o 0 3 o o o 1 3 o o o 