data_NaMg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   4.05
_cell_length_c   6.67
_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   89.85
_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  0.66  0.03  0.81  1.0
  Mg  Mg2  1  0.66  0.03  0.86  1.0
  Ge  Ge0  1  0.0  0.0  0.34  1.0

data_NaMg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.05
_cell_length_c   6.67
_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   89.85
_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  Na0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.66  0.03  0.81  1.0
  Mg  Mg2  1  0.66  0.03  0.86  1.0
  Ge  Ge3  1  0.0  0.0  0.34  1.0

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