data_NaMg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Ge
_chemical_formula_sum   'Na1 Mg2 Ge1'
_cell_volume   86.29
_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
  Mg  Mg1  1  0.25  0.0  0.12  1.0
  Mg  Mg2  1  0.0  0.25  0.12  1.0
  Ge  Ge0  1  0.25  0.25  0.0  1.0

data_NaMg2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMg2Ge
_chemical_formula_sum   'Na2 Mg4 Ge2'
_cell_volume   172.59
_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
  Mg  Mg1  4  0.13  0.13  0.12  1.0
  Ge  Ge2  2  0.25  0.0  -0.0  1.0

Na Mg Mg Ge
Na Mg Mg Ge 0 2 o o o 0 1 o o o 1 3 o o o 2 3 o o o 