data_Mn13Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   7.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn13Mo
_chemical_formula_sum   'Mn26 Mo2'
_cell_volume   329.37
_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
  Mn  Mn0  1  0.12  0.44  0.48  1.0
  Mn  Mn1  1  0.84  0.44  0.48  1.0
  Mn  Mn2  1  0.12  0.52  0.48  1.0
  Mn  Mn3  1  0.84  0.52  0.48  1.0
  Mn  Mn4  1  0.48  0.84  0.52  1.0
  Mn  Mn5  1  0.48  0.12  0.52  1.0
  Mn  Mn6  1  0.48  0.84  0.44  1.0
  Mn  Mn7  1  0.48  0.12  0.44  1.0
  Mn  Mn8  1  0.52  0.48  0.12  1.0
  Mn  Mn9  1  0.52  0.48  0.84  1.0
  Mn  Mn10  1  0.44  0.48  0.12  1.0
  Mn  Mn11  1  0.44  0.48  0.84  1.0
  Mn  Mn12  1  0.48  0.0  0.12  1.0
  Mn  Mn13  1  0.48  0.0  0.84  1.0
  Mn  Mn14  1  0.48  0.96  0.12  1.0
  Mn  Mn15  1  0.48  0.96  0.84  1.0
  Mn  Mn16  1  0.0  0.12  0.48  1.0
  Mn  Mn17  1  0.0  0.84  0.48  1.0
  Mn  Mn18  1  0.96  0.12  0.48  1.0
  Mn  Mn19  1  0.96  0.84  0.48  1.0
  Mn  Mn20  1  0.12  0.48  0.0  1.0
  Mn  Mn21  1  0.84  0.48  0.0  1.0
  Mn  Mn22  1  0.12  0.48  0.96  1.0
  Mn  Mn23  1  0.84  0.48  0.96  1.0
  Mn  Mn24  1  0.48  0.48  0.48  1.0
  Mn  Mn25  1  0.0  0.0  0.0  1.0
  Mo  Mo26  1  0.22  0.22  0.22  1.0
  Mo  Mo27  1  0.74  0.74  0.74  1.0

data_Mn13Mo
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   18.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Mn13Mo
_chemical_formula_sum   'Mn78 Mo6'
_cell_volume   988.1
_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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Mn  Mn0  9  0.04  0.44  0.48  1.0
  Mn  Mn1  9  0.05  0.47  0.46  1.0
  Mn  Mn2  9  0.08  0.52  0.08  1.0
  Mn  Mn3  9  0.09  0.87  0.39  1.0
  Mn  Mn4  9  0.11  0.73  0.89  1.0
  Mn  Mn5  9  0.13  0.74  0.91  1.0
  Mn  Mn6  9  0.19  0.77  0.29  1.0
  Mn  Mn7  9  0.2  0.44  0.32  1.0
  Mn  Mn8  3  0.0  0.0  0.0  1.0
  Mn  Mn9  3  0.0  0.0  0.52  1.0
  Mo  Mo10  3  0.0  0.0  0.26  1.0
  Mo  Mo11  3  0.0  0.0  0.78  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mo Mo