data_Zn2CdB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   3.64
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   117.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CdB
_chemical_formula_sum   'Zn2 Cd1 B1'
_cell_volume   67.46
_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
  Zn  Zn2  1  0.3  0.82  0.81  1.0
  Zn  Zn3  1  0.07  0.82  0.3  1.0
  Cd  Cd1  1  0.25  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zn2CdB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.51
_cell_length_c   4.63
_cell_angle_alpha   117.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CdB
_chemical_formula_sum   'Zn2 Cd1 B1'
_cell_volume   67.46
_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
  Zn  Zn0  1  0.18  0.7  0.19  1.0
  Zn  Zn1  1  0.18  0.93  0.7  1.0
  Cd  Cd2  1  0.0  0.75  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zn Zn Cd B
Zn Zn Cd B 0 2 o + + 1 3 o + o 2 3 o o o 