data_HfMo22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26
_cell_length_b   10.26
_cell_length_c   10.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo22
_chemical_formula_sum   'Hf2 Mo44'
_cell_volume   763.93
_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
  Hf  Hf0  1  0.63  0.63  0.63  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.07  0.97  0.54  1.0
  Mo  Mo3  1  0.07  0.54  0.97  1.0
  Mo  Mo4  1  0.44  0.54  0.54  1.0
  Mo  Mo5  1  0.44  0.97  0.97  1.0
  Mo  Mo6  1  0.54  0.44  0.54  1.0
  Mo  Mo7  1  0.97  0.44  0.97  1.0
  Mo  Mo8  1  0.54  0.07  0.97  1.0
  Mo  Mo9  1  0.97  0.07  0.54  1.0
  Mo  Mo10  1  0.54  0.97  0.07  1.0
  Mo  Mo11  1  0.97  0.54  0.07  1.0
  Mo  Mo12  1  0.97  0.97  0.44  1.0
  Mo  Mo13  1  0.54  0.54  0.44  1.0
  Mo  Mo14  1  0.82  0.34  0.17  1.0
  Mo  Mo15  1  0.82  0.17  0.34  1.0
  Mo  Mo16  1  0.69  0.34  0.34  1.0
  Mo  Mo17  1  0.69  0.17  0.17  1.0
  Mo  Mo18  1  0.34  0.34  0.69  1.0
  Mo  Mo19  1  0.17  0.17  0.69  1.0
  Mo  Mo20  1  0.34  0.17  0.82  1.0
  Mo  Mo21  1  0.17  0.34  0.82  1.0
  Mo  Mo22  1  0.34  0.82  0.17  1.0
  Mo  Mo23  1  0.17  0.82  0.34  1.0
  Mo  Mo24  1  0.17  0.69  0.17  1.0
  Mo  Mo25  1  0.34  0.69  0.34  1.0
  Mo  Mo26  1  0.88  0.86  0.88  1.0
  Mo  Mo27  1  0.88  0.9  0.88  1.0
  Mo  Mo28  1  0.88  0.88  0.9  1.0
  Mo  Mo29  1  0.88  0.88  0.86  1.0
  Mo  Mo30  1  0.9  0.88  0.88  1.0
  Mo  Mo31  1  0.86  0.88  0.88  1.0
  Mo  Mo32  1  0.26  0.26  0.28  1.0
  Mo  Mo33  1  0.26  0.26  0.23  1.0
  Mo  Mo34  1  0.26  0.23  0.26  1.0
  Mo  Mo35  1  0.26  0.28  0.26  1.0
  Mo  Mo36  1  0.23  0.26  0.26  1.0
  Mo  Mo37  1  0.28  0.26  0.26  1.0
  Mo  Mo38  1  0.44  0.81  0.44  1.0
  Mo  Mo39  1  0.44  0.44  0.81  1.0
  Mo  Mo40  1  0.81  0.44  0.44  1.0
  Mo  Mo41  1  0.81  0.81  0.81  1.0
  Mo  Mo42  1  0.44  0.07  0.44  1.0
  Mo  Mo43  1  0.44  0.44  0.07  1.0
  Mo  Mo44  1  0.07  0.44  0.44  1.0
  Mo  Mo45  1  0.07  0.07  0.07  1.0

data_HfMo22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.26
_cell_length_b   10.26
_cell_length_c   25.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfMo22
_chemical_formula_sum   'Hf6 Mo132'
_cell_volume   2291.78
_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
  Hf  Hf0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.37  1.0
  Mo  Mo2  18  0.1  0.37  0.56  1.0
  Mo  Mo3  18  0.13  0.35  0.81  1.0
  Mo  Mo4  9  0.01  0.01  0.74  1.0
  Mo  Mo5  9  0.01  0.01  0.11  1.0
  Mo  Mo6  9  0.01  0.01  0.75  1.0
  Mo  Mo7  9  0.01  0.01  0.12  1.0
  Mo  Mo8  9  0.02  0.51  0.54  1.0
  Mo  Mo9  9  0.06  0.03  0.49  1.0
  Mo  Mo10  9  0.09  0.54  0.1  1.0
  Mo  Mo11  9  0.1  0.55  0.21  1.0
  Mo  Mo12  9  0.18  0.35  0.66  1.0
  Mo  Mo13  9  0.21  0.79  0.35  1.0
  Mo  Mo14  3  0.0  0.0  0.19  1.0
  Mo  Mo15  3  0.0  0.0  0.93  1.0

Hf Hf Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo