data_NaBe2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   4.15
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Cd
_chemical_formula_sum   'Na1 Be2 Cd1'
_cell_volume   64.1
_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  0.82  0.08  0.0  1.0
  Be  Be0  1  0.82  0.0  0.12  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.08  0.12  1.0

data_NaBe2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.15
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Cd
_chemical_formula_sum   'Na1 Be2 Cd1'
_cell_volume   64.1
_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  0.82  0.08  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.82  0.0  0.12  1.0
  Cd  Cd3  1  0.0  0.08  0.12  1.0

Na Be Be Cd
Na Be Be Cd 0 1 o o o 2 3 o o o 