data_BaCdMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   120.67
_cell_angle_beta   120.67
_cell_angle_gamma   88.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdMo2
_chemical_formula_sum   'Ba1 Cd1 Mo2'
_cell_volume   88.64
_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
  Ba  Ba0  1  0.49  0.0  0.79  1.0
  Cd  Cd1  1  0.0  0.0  0.59  1.0
  Mo  Mo2  1  0.0  0.49  0.79  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_BaCdMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.02
_cell_angle_alpha   119.66
_cell_angle_beta   119.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdMo2
_chemical_formula_sum   'Ba1 Cd1 Mo2'
_cell_volume   88.64
_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
  Ba  Ba0  1  0.21  0.0  0.69  1.0
  Cd  Cd1  1  0.41  0.0  0.41  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.69  0.49  0.69  1.0

Ba Cd Mo Mo
Ba Cd Mo Mo 0 1 o o o 0 3 + o + 1 2 o o o 1 3 o o + 2 3 o + + 