data_NaBe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   3.46
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Ge
_chemical_formula_sum   'Na1 Be2 Ge1'
_cell_volume   61.16
_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  0.26  1.0
  Be  Be0  1  0.3  0.73  0.61  1.0
  Be  Be1  1  0.0  0.0  0.41  1.0
  Ge  Ge2  1  0.3  0.73  0.92  1.0

data_NaBe2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   3.46
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Ge
_chemical_formula_sum   'Na1 Be2 Ge1'
_cell_volume   61.16
_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  0.26  1.0
  Be  Be1  1  0.0  0.0  0.41  1.0
  Be  Be2  1  0.3  0.73  0.61  1.0
  Ge  Ge3  1  0.3  0.73  0.92  1.0

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