data_Mn23(BC2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   120.14
_cell_angle_beta   89.76
_cell_angle_gamma   120.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn23(BC2)2
_chemical_formula_sum   'Mn23 B2 C4'
_cell_volume   283.71
_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
  Mn  Mn0  1  0.77  0.64  0.25  1.0
  Mn  Mn1  1  0.23  0.64  0.25  1.0
  Mn  Mn2  1  0.0  0.0  0.56  1.0
  Mn  Mn3  1  0.56  0.47  0.45  1.0
  Mn  Mn4  1  0.44  0.47  0.45  1.0
  Mn  Mn5  1  0.0  0.0  0.91  1.0
  Mn  Mn6  1  0.77  0.82  0.25  1.0
  Mn  Mn7  1  0.12  0.76  0.77  1.0
  Mn  Mn8  1  0.17  0.23  0.64  1.0
  Mn  Mn9  1  0.24  0.76  0.77  1.0
  Mn  Mn10  1  0.23  0.82  0.25  1.0
  Mn  Mn11  1  0.83  0.23  0.64  1.0
  Mn  Mn12  1  0.68  0.26  0.93  1.0
  Mn  Mn13  1  0.0  0.46  0.73  1.0
  Mn  Mn14  1  0.74  0.99  0.01  1.0
  Mn  Mn15  1  0.94  0.76  0.69  1.0
  Mn  Mn16  1  0.0  0.0  0.73  1.0
  Mn  Mn17  1  0.68  0.74  0.93  1.0
  Mn  Mn18  1  0.94  0.24  0.69  1.0
  Mn  Mn19  1  0.74  0.47  0.01  1.0
  Mn  Mn20  1  0.0  0.0  0.11  1.0
  Mn  Mn21  1  0.68  0.61  0.97  1.0
  Mn  Mn22  1  0.0  0.62  0.66  1.0
  B  B23  1  0.01  0.0  0.99  1.0
  B  B24  1  0.36  0.0  0.99  1.0
  C  C25  1  0.68  0.33  0.67  1.0
  C  C26  1  0.65  0.23  0.64  1.0
  C  C27  1  0.03  0.0  0.32  1.0
  C  C28  1  0.68  0.67  0.67  1.0

data_Mn23(BC2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.36
_cell_length_b   7.37
_cell_length_c   7.38
_cell_angle_alpha   119.93
_cell_angle_beta   119.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn23(BC2)2
_chemical_formula_sum   'Mn23 B2 C4'
_cell_volume   283.71
_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
  Mn  Mn0  1  0.01  0.02  0.76  1.0
  Mn  Mn1  1  0.01  0.54  0.28  1.0
  Mn  Mn2  1  0.11  0.11  0.11  1.0
  Mn  Mn3  1  0.25  0.43  0.2  1.0
  Mn  Mn4  1  0.25  0.43  0.67  1.0
  Mn  Mn5  1  0.25  0.61  0.38  1.0
  Mn  Mn6  1  0.25  0.61  0.84  1.0
  Mn  Mn7  1  0.45  0.98  0.42  1.0
  Mn  Mn8  1  0.45  0.98  0.54  1.0
  Mn  Mn9  1  0.56  0.56  0.56  1.0
  Mn  Mn10  1  0.64  0.41  0.24  1.0
  Mn  Mn11  1  0.64  0.41  0.58  1.0
  Mn  Mn12  1  0.66  0.04  0.04  1.0
  Mn  Mn13  1  0.69  0.45  0.39  1.0
  Mn  Mn14  1  0.69  0.93  0.87  1.0
  Mn  Mn15  1  0.73  0.27  0.27  1.0
  Mn  Mn16  1  0.73  0.73  0.73  1.0
  Mn  Mn17  1  0.77  0.01  0.13  1.0
  Mn  Mn18  1  0.77  0.01  0.26  1.0
  Mn  Mn19  1  0.91  0.91  0.91  1.0
  Mn  Mn20  1  0.93  0.19  0.87  1.0
  Mn  Mn21  1  0.93  0.66  0.35  1.0
  Mn  Mn22  1  0.97  0.36  0.04  1.0
  B  B23  1  0.99  0.99  0.35  1.0
  B  B24  1  0.99  0.99  1.0  1.0
  C  C25  1  0.32  0.32  0.35  1.0
  C  C26  1  0.64  0.41  0.06  1.0
  C  C27  1  0.67  0.34  0.02  1.0
  C  C28  1  0.67  1.0  0.68  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 B B C C C C
Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn B B C C C C 0 6 o o o 0 19 o o o 1 10 o o o 2 16 o o o 2 8 o o o 2 27 o o o 3 4 o o o 3 28 o o o 5 23 o o o 5 15 - - o 5 16 o o o 6 27 + + o 7 22 o o o 7 9 o o o 7 15 - o o 7 24 o + o 9 24 o + o 11 18 o o o 11 13 + o o 12 19 o o + 13 18 - o o 14 17 o o - 15 28 o o o 15 16 + + o 15 22 + o o 17 21 o o o 20 23 o o - 20 27 o o o 25 26 o o o 