data_ZrCdB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   4.3
_cell_angle_alpha   122.08
_cell_angle_beta   109.99
_cell_angle_gamma   97.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdB2
_chemical_formula_sum   'Zr1 Cd1 B2'
_cell_volume   58.39
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.0  0.84  1.0
  B  B0  1  0.0  0.47  0.87  1.0
  B  B1  1  0.08  0.0  0.97  1.0

data_ZrCdB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.3
_cell_length_c   4.3
_cell_angle_alpha   70.01
_cell_angle_beta   61.04
_cell_angle_gamma   61.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdB2
_chemical_formula_sum   'Zr1 Cd1 B2'
_cell_volume   58.39
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.84  1.0
  B  B2  1  0.0  0.92  0.97  1.0
  B  B3  1  0.47  0.0  0.41  1.0

Zr Cd B B
Zr Cd B B 0 3 o o - 0 2 o - - 0 2 o o - 1 3 o o o 1 2 o - o 1 2 o o o 2 3 o + o 2 3 o o o 