data_Mn22V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   8.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn22V
_chemical_formula_sum   'Mn44 V2'
_cell_volume   509.88
_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  0.05  0.7  0.98  1.0
  Mn  Mn1  1  0.05  0.98  0.7  1.0
  Mn  Mn2  1  0.63  0.98  0.98  1.0
  Mn  Mn3  1  0.63  0.7  0.7  1.0
  Mn  Mn4  1  0.98  0.63  0.98  1.0
  Mn  Mn5  1  0.7  0.63  0.7  1.0
  Mn  Mn6  1  0.98  0.05  0.7  1.0
  Mn  Mn7  1  0.7  0.05  0.98  1.0
  Mn  Mn8  1  0.98  0.7  0.05  1.0
  Mn  Mn9  1  0.7  0.98  0.05  1.0
  Mn  Mn10  1  0.7  0.7  0.63  1.0
  Mn  Mn11  1  0.98  0.98  0.63  1.0
  Mn  Mn12  1  0.46  0.53  0.15  1.0
  Mn  Mn13  1  0.46  0.15  0.53  1.0
  Mn  Mn14  1  0.22  0.53  0.53  1.0
  Mn  Mn15  1  0.22  0.15  0.15  1.0
  Mn  Mn16  1  0.53  0.53  0.22  1.0
  Mn  Mn17  1  0.15  0.15  0.22  1.0
  Mn  Mn18  1  0.53  0.15  0.46  1.0
  Mn  Mn19  1  0.15  0.53  0.46  1.0
  Mn  Mn20  1  0.53  0.46  0.15  1.0
  Mn  Mn21  1  0.15  0.46  0.53  1.0
  Mn  Mn22  1  0.15  0.22  0.15  1.0
  Mn  Mn23  1  0.53  0.22  0.53  1.0
  Mn  Mn24  1  0.51  0.75  0.51  1.0
  Mn  Mn25  1  0.51  0.27  0.51  1.0
  Mn  Mn26  1  0.51  0.51  0.27  1.0
  Mn  Mn27  1  0.51  0.51  0.75  1.0
  Mn  Mn28  1  0.27  0.51  0.51  1.0
  Mn  Mn29  1  0.75  0.51  0.51  1.0
  Mn  Mn30  1  0.34  0.34  0.1  1.0
  Mn  Mn31  1  0.34  0.34  0.58  1.0
  Mn  Mn32  1  0.34  0.58  0.34  1.0
  Mn  Mn33  1  0.34  0.1  0.34  1.0
  Mn  Mn34  1  0.58  0.34  0.34  1.0
  Mn  Mn35  1  0.1  0.34  0.34  1.0
  Mn  Mn36  1  0.76  0.59  0.76  1.0
  Mn  Mn37  1  0.76  0.76  0.59  1.0
  Mn  Mn38  1  0.59  0.76  0.76  1.0
  Mn  Mn39  1  0.59  0.59  0.59  1.0
  Mn  Mn40  1  0.76  0.93  0.76  1.0
  Mn  Mn41  1  0.76  0.76  0.93  1.0
  Mn  Mn42  1  0.93  0.76  0.76  1.0
  Mn  Mn43  1  0.93  0.93  0.93  1.0
  V  V44  1  0.17  0.17  0.17  1.0
  V  V45  1  0.0  0.0  0.0  1.0

data_Mn22V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   21.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn22V
_chemical_formula_sum   'Mn132 V6'
_cell_volume   1529.63
_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
  Mn  Mn0  18  0.19  0.44  0.29  1.0
  Mn  Mn1  18  0.19  0.46  0.76  1.0
  Mn  Mn2  9  0.02  0.05  0.82  1.0
  Mn  Mn3  9  0.05  0.02  0.32  1.0
  Mn  Mn4  9  0.06  0.11  0.19  1.0
  Mn  Mn5  9  0.08  0.16  0.41  1.0
  Mn  Mn6  9  0.08  0.16  0.58  1.0
  Mn  Mn7  9  0.11  0.06  0.3  1.0
  Mn  Mn8  9  0.16  0.08  0.74  1.0
  Mn  Mn9  9  0.16  0.08  0.57  1.0
  Mn  Mn10  9  0.21  0.1  0.57  1.0
  Mn  Mn11  9  0.22  0.78  0.8  1.0
  Mn  Mn12  3  0.0  0.0  0.07  1.0
  Mn  Mn13  3  0.0  0.0  0.41  1.0
  V  V14  3  0.0  0.0  0.0  1.0
  V  V15  3  0.0  0.0  0.83  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 Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn V V
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 Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn V V 0 8 - o + 0 4 - o o 0 43 - o o 1 6 - + o 1 11 - o o 1 43 - o o 2 7 o + o 2 9 o o + 3 38 o o o 3 5 o o o 3 10 o o o 4 8 o o + 5 36 o o o 5 10 o o o 6 11 o - o 6 43 o - o 7 9 o - + 7 43 o - o 8 43 o o - 9 43 o o - 10 37 o o o 12 20 o o o 13 18 o o o 14 28 o o o 14 31 o o o 14 32 o o o 15 44 o o o 15 30 o o o 15 33 o o o 15 35 o o o 16 26 o o o 16 32 o o o 16 34 o o o 17 44 o o o 17 30 o o o 17 33 o o o 17 35 o o o 19 21 o o o 22 44 o o o 22 30 o o o 22 33 o o o 22 35 o o o 23 25 o o o 23 31 o o o 23 34 o o o 24 39 o o o 25 31 o o o 25 34 o o o 26 32 o o o 26 34 o o o 27 39 o o o 28 31 o o o 28 32 o o o 29 39 o o o 30 44 o o o 30 33 o o o 30 35 o o o 33 44 o o o 33 35 o o o 35 44 o o o 40 41 o o o 40 42 o o o 41 42 o o o 43 45 + + + 