data_MgCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.77
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2B
_chemical_formula_sum   'Mg1 Cd2 B1'
_cell_volume   72.79
_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  0.8  1.0
  Cd  Cd1  1  0.73  0.88  0.33  1.0
  Cd  Cd2  1  0.73  0.88  0.26  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   3.45
_cell_length_b   3.77
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2B
_chemical_formula_sum   'Mg1 Cd2 B1'
_cell_volume   72.79
_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  0.0  0.8  1.0
  Cd  Cd1  1  0.73  0.88  0.26  1.0
  Cd  Cd2  1  0.73  0.88  0.33  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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