data_Na2CaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   4.95
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaGe
_chemical_formula_sum   'Na2 Ca1 Ge1'
_cell_volume   110.69
_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  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.94  0.47  0.0  1.0
  Ca  Ca0  1  0.94  0.0  0.88  1.0
  Ge  Ge1  1  0.0  0.47  0.88  1.0

data_Na2CaGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.95
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaGe
_chemical_formula_sum   'Na2 Ca1 Ge1'
_cell_volume   110.69
_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
  Na  Na1  1  0.94  0.47  0.0  1.0
  Ca  Ca2  1  0.94  0.0  0.88  1.0
  Ge  Ge3  1  0.0  0.47  0.88  1.0

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