data_BaCdMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   2.9
_cell_angle_alpha   100.2
_cell_angle_beta   100.2
_cell_angle_gamma   119.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdMo2
_chemical_formula_sum   'Ba1 Cd1 Mo2'
_cell_volume   86.47
_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
  Ba  Ba0  1  0.05  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.02  0.61  0.36  1.0
  Mo  Mo3  1  0.02  0.39  0.36  1.0

data_BaCdMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.77
_cell_length_c   6.04
_cell_angle_alpha   116.48
_cell_angle_beta   100.2
_cell_angle_gamma   97.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdMo2
_chemical_formula_sum   'Ba1 Cd1 Mo2'
_cell_volume   86.47
_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
  Ba  Ba0  1  0.0  0.0  0.05  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.75  0.39  0.41  1.0
  Mo  Mo3  1  0.96  0.61  0.62  1.0

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