data_MnNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   8.66
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb3
_chemical_formula_sum   'Mn4 Nb12'
_cell_volume   266.99
_cell_formula_units_Z   4
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  0.55  0.5  0.45  1.0
  Mn  Mn1  1  0.3  0.17  0.75  1.0
  Mn  Mn2  1  0.41  0.5  0.65  1.0
  Mn  Mn3  1  0.16  0.17  0.95  1.0
  Nb  Nb4  1  0.29  0.17  0.57  1.0
  Nb  Nb5  1  0.21  0.42  0.05  1.0
  Nb  Nb6  1  0.21  0.91  0.05  1.0
  Nb  Nb7  1  0.65  0.75  0.75  1.0
  Nb  Nb8  1  0.65  0.24  0.75  1.0
  Nb  Nb9  1  0.56  0.5  0.87  1.0
  Nb  Nb10  1  0.15  0.17  0.53  1.0
  Nb  Nb11  1  0.06  0.42  0.65  1.0
  Nb  Nb12  1  0.06  0.91  0.65  1.0
  Nb  Nb13  1  0.5  0.75  0.35  1.0
  Nb  Nb14  1  0.5  0.24  0.35  1.0
  Nb  Nb15  1  0.42  0.5  0.83  1.0

data_MnNb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.4
_cell_length_b   5.71
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnNb3
_chemical_formula_sum   'Mn4 Nb12'
_cell_volume   266.99
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.25  0.2  0.17  1.0
  Mn  Mn1  2  0.45  0.05  0.17  1.0
  Nb  Nb2  2  0.15  0.15  0.42  1.0
  Nb  Nb3  2  0.15  0.15  0.91  1.0
  Nb  Nb4  2  0.33  0.79  0.83  1.0
  Nb  Nb5  2  0.37  0.94  0.83  1.0
  Nb  Nb6  2  0.45  0.71  0.09  1.0
  Nb  Nb7  2  0.45  0.71  0.58  1.0

Mn Mn Mn Mn Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb
Mn Mn Mn Mn Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0 2 o o o 0 7 o o o 0 13 o o o 0 14 o o o 1 4 o o o 1 3 o o o 1 6 o - + 1 8 o o o 1 11 o o o 1 12 o - o 2 15 o o o 2 7 o o o 2 8 o o o 2 11 o o o 2 13 o o o 3 5 o o + 3 6 o - + 3 12 o - o 4 10 o o o 4 8 o o o 4 11 o o o 4 12 o - o 4 14 o o o 5 15 o o - 5 11 o o - 6 12 o o - 6 13 o o o 7 15 o o o 7 9 o o o 7 13 o o o 7 12 + o o 8 14 o o o 8 15 o o o 8 9 o o o 9 15 o o o 10 11 o o o 10 12 o - o 11 15 o o o 