data_CdBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.92
_cell_angle_alpha   116.45
_cell_angle_beta   116.45
_cell_angle_gamma   36.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBMo2
_chemical_formula_sum   'Cd1 B1 Mo2'
_cell_volume   60.47
_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
  Cd  Cd1  1  0.6  0.0  0.55  1.0
  B  B0  1  0.18  0.0  0.65  1.0
  Mo  Mo2  1  0.07  0.0  0.12  1.0
  Mo  Mo3  1  0.84  0.0  0.2  1.0

data_CdBMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.87
_cell_length_c   4.92
_cell_angle_alpha   116.45
_cell_angle_beta   90.0
_cell_angle_gamma   108.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBMo2
_chemical_formula_sum   'Cd1 B1 Mo2'
_cell_volume   60.47
_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
  Cd  Cd0  1  0.0  0.4  0.45  1.0
  B  B1  1  0.0  0.82  0.35  1.0
  Mo  Mo2  1  0.0  0.16  0.8  1.0
  Mo  Mo3  1  0.0  0.93  0.88  1.0

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