data_KBeCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.69
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   109.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeCd2
_chemical_formula_sum   'K1 Be1 Cd2'
_cell_volume   134.46
_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
  K  K3  1  0.53  0.35  0.81  1.0
  Be  Be0  1  0.82  0.0  0.26  1.0
  Cd  Cd1  1  0.87  0.35  0.18  1.0
  Cd  Cd2  1  0.34  0.0  0.89  1.0

data_KBeCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.71
_cell_length_c   6.45
_cell_angle_alpha   109.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeCd2
_chemical_formula_sum   'K1 Be1 Cd2'
_cell_volume   134.46
_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
  K  K0  1  0.65  0.47  0.19  1.0
  Be  Be1  1  0.0  0.18  0.74  1.0
  Cd  Cd2  1  0.0  0.66  0.11  1.0
  Cd  Cd3  1  0.65  0.13  0.82  1.0

K Be Cd Cd
K Be Cd Cd 0 3 o o o 0 2 o o + 1 2 o o o 