data_NaCu2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.08
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   100.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2Ge
_chemical_formula_sum   'Na1 Cu2 Ge1'
_cell_volume   68.82
_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  0.85  0.0  0.55  1.0
  Cu  Cu0  1  0.92  0.04  0.55  1.0
  Cu  Cu1  1  0.36  0.0  0.31  1.0
  Ge  Ge2  1  0.26  0.04  0.71  1.0

data_NaCu2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.08
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   100.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2Ge
_chemical_formula_sum   'Na1 Cu2 Ge1'
_cell_volume   68.82
_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  0.85  0.0  0.55  1.0
  Cu  Cu1  1  0.36  0.0  0.31  1.0
  Cu  Cu2  1  0.92  0.04  0.55  1.0
  Ge  Ge3  1  0.26  0.04  0.71  1.0

Na Cu Cu Ge
Na Cu Cu Ge 0 1 o o o 0 2 + o o 0 2 o o o 0 3 + o o 1 2 + o o 1 2 o o o 1 3 + o o 