data_NaBeCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   2.9
_cell_angle_alpha   99.79
_cell_angle_beta   99.79
_cell_angle_gamma   114.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBeCd2
_chemical_formula_sum   'Na1 Be1 Cd2'
_cell_volume   79.74
_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  0.06  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.08  0.36  0.38  1.0
  Cd  Cd2  1  0.08  0.64  0.38  1.0

data_NaBeCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   114.12
_cell_angle_beta   99.79
_cell_angle_gamma   99.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBeCd2
_chemical_formula_sum   'Na1 Be1 Cd2'
_cell_volume   79.74
_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  0.06  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.38  0.08  0.36  1.0
  Cd  Cd3  1  0.38  0.08  0.64  1.0

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