data_ZrCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   138.88
_cell_angle_beta   122.29
_cell_angle_gamma   73.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2B
_chemical_formula_sum   'Zr1 Cd2 B1'
_cell_volume   76.15
_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  0.82  0.0  0.63  1.0
  Cd  Cd1  1  0.82  0.0  0.47  1.0
  Cd  Cd2  1  0.0  0.0  0.23  1.0
  B  B0  1  0.0  0.0  0.17  1.0

data_ZrCd2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.01
_cell_length_c   5.19
_cell_angle_alpha   118.86
_cell_angle_beta   110.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2B
_chemical_formula_sum   'Zr1 Cd2 B1'
_cell_volume   76.15
_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  0.63  0.81  1.0
  Cd  Cd1  1  0.0  0.23  0.23  1.0
  Cd  Cd2  1  0.0  0.47  0.64  1.0
  B  B3  1  0.0  0.17  0.17  1.0

Zr Cd Cd B