data_MgCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   154.87
_cell_angle_beta   144.79
_cell_angle_gamma   43.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2B
_chemical_formula_sum   'Mg1 Cd2 B1'
_cell_volume   73.57
_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
  Mg  Mg3  1  0.0  0.0  0.22  1.0
  Cd  Cd1  1  0.46  0.0  0.21  1.0
  Cd  Cd2  1  0.0  0.03  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgCd2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.05
_cell_length_c   6.7
_cell_angle_alpha   107.61
_cell_angle_beta   102.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2B
_chemical_formula_sum   'Mg1 Cd2 B1'
_cell_volume   73.57
_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
  Mg  Mg0  1  0.0  0.22  0.22  1.0
  Cd  Cd1  1  0.0  0.21  0.75  1.0
  Cd  Cd2  1  0.97  0.99  0.99  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mg Cd Cd B
Mg Cd Cd B 0 2 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
MgCd2B crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to one Cd(1) and one B(1) atom. The Mg(1)-Cd(1) bond length is 3.55 Å. The Mg(1)-B(1) bond length is 1.48 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Cd(1), two equivalent Cd(2), and one B(1) atom. Both Cd(1)-Cd(1) bond lengths are 2.92 Å. There is one shorter (2.07 Å) and one longer (3.10 Å) Cd(1)-Cd(2) bond length. The Cd(1)-B(1) bond length is 2.10 Å. In the second Cd site, Cd(2) is bonded in a single-bond geometry to two equivalent Cd(1) and one B(1) atom. The Cd(2)-B(1) bond length is 0.10 Å. B(1) is bonded in a distorted single-bond geometry to one Mg(1), one Cd(1), and one Cd(2) atom.