data_Co22Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   9.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co22Mo
_chemical_formula_sum   'Co44 Mo2'
_cell_volume   522.14
_cell_formula_units_Z   2
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
  Co  Co0  1  0.07  0.76  0.02  1.0
  Co  Co1  1  0.07  0.02  0.76  1.0
  Co  Co2  1  0.71  0.02  0.02  1.0
  Co  Co3  1  0.71  0.76  0.76  1.0
  Co  Co4  1  0.02  0.71  0.02  1.0
  Co  Co5  1  0.76  0.71  0.76  1.0
  Co  Co6  1  0.02  0.07  0.76  1.0
  Co  Co7  1  0.76  0.07  0.02  1.0
  Co  Co8  1  0.02  0.76  0.07  1.0
  Co  Co9  1  0.76  0.02  0.07  1.0
  Co  Co10  1  0.76  0.76  0.71  1.0
  Co  Co11  1  0.02  0.02  0.71  1.0
  Co  Co12  1  0.52  0.56  0.22  1.0
  Co  Co13  1  0.52  0.22  0.56  1.0
  Co  Co14  1  0.27  0.56  0.56  1.0
  Co  Co15  1  0.27  0.22  0.22  1.0
  Co  Co16  1  0.56  0.56  0.27  1.0
  Co  Co17  1  0.22  0.22  0.27  1.0
  Co  Co18  1  0.56  0.22  0.52  1.0
  Co  Co19  1  0.22  0.56  0.52  1.0
  Co  Co20  1  0.56  0.52  0.22  1.0
  Co  Co21  1  0.22  0.52  0.56  1.0
  Co  Co22  1  0.22  0.27  0.22  1.0
  Co  Co23  1  0.56  0.27  0.56  1.0
  Co  Co24  1  0.59  0.83  0.59  1.0
  Co  Co25  1  0.59  0.34  0.59  1.0
  Co  Co26  1  0.59  0.59  0.34  1.0
  Co  Co27  1  0.59  0.59  0.83  1.0
  Co  Co28  1  0.34  0.59  0.59  1.0
  Co  Co29  1  0.83  0.59  0.59  1.0
  Co  Co30  1  0.39  0.39  0.14  1.0
  Co  Co31  1  0.39  0.39  0.64  1.0
  Co  Co32  1  0.39  0.64  0.39  1.0
  Co  Co33  1  0.39  0.14  0.39  1.0
  Co  Co34  1  0.64  0.39  0.39  1.0
  Co  Co35  1  0.14  0.39  0.39  1.0
  Co  Co36  1  0.79  0.6  0.79  1.0
  Co  Co37  1  0.79  0.79  0.6  1.0
  Co  Co38  1  0.6  0.79  0.79  1.0
  Co  Co39  1  0.6  0.6  0.6  1.0
  Co  Co40  1  0.79  0.99  0.79  1.0
  Co  Co41  1  0.79  0.79  0.99  1.0
  Co  Co42  1  0.99  0.79  0.79  1.0
  Co  Co43  1  0.99  0.99  0.99  1.0
  Mo  Mo44  1  0.2  0.2  0.2  1.0
  Mo  Mo45  1  0.0  0.0  0.0  1.0

data_Co22Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   22.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co22Mo
_chemical_formula_sum   'Co132 Mo6'
_cell_volume   1566.43
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Co  Co0  18  0.19  0.07  0.05  1.0
  Co  Co1  18  0.2  0.45  0.23  1.0
  Co  Co2  9  0.02  0.03  0.76  1.0
  Co  Co3  9  0.03  0.02  0.26  1.0
  Co  Co4  9  0.07  0.13  0.14  1.0
  Co  Co5  9  0.08  0.16  0.33  1.0
  Co  Co6  9  0.08  0.16  0.53  1.0
  Co  Co7  9  0.13  0.07  0.27  1.0
  Co  Co8  9  0.16  0.08  0.69  1.0
  Co  Co9  9  0.16  0.08  0.5  1.0
  Co  Co10  9  0.2  0.1  0.54  1.0
  Co  Co11  9  0.21  0.1  0.08  1.0
  Co  Co12  3  0.0  0.0  0.01  1.0
  Co  Co13  3  0.0  0.0  0.4  1.0
  Mo  Mo14  3  0.0  0.0  0.8  1.0
  Mo  Mo15  3  0.0  0.0  1.0  1.0

Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Mo Mo