data_Zn2CdB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CdB
_chemical_formula_sum   'Zn2 Cd1 B1'
_cell_volume   61.88
_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  0.79  0.0  0.14  1.0
  Zn  Zn3  1  0.79  0.0  0.34  1.0
  Cd  Cd1  1  0.0  0.0  0.74  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   2.92
_cell_length_b   2.92
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CdB
_chemical_formula_sum   'Zn2 Cd1 B1'
_cell_volume   61.88
_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  0.79  0.0  0.14  1.0
  Zn  Zn1  1  0.79  0.0  0.34  1.0
  Cd  Cd2  1  0.0  0.0  0.74  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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