data_Mn3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Nb
_chemical_formula_sum   'Mn12 Nb4'
_cell_volume   213.9
_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  0.67  0.31  0.0  1.0
  Mn  Mn1  1  0.67  0.31  0.35  1.0
  Mn  Mn2  1  0.0  0.63  0.52  1.0
  Mn  Mn3  1  0.74  0.8  0.52  1.0
  Mn  Mn4  1  0.41  0.81  0.17  1.0
  Mn  Mn5  1  0.67  0.0  0.0  1.0
  Mn  Mn6  1  0.67  0.0  0.35  1.0
  Mn  Mn7  1  0.33  0.31  0.0  1.0
  Mn  Mn8  1  0.33  0.31  0.35  1.0
  Mn  Mn9  1  0.26  0.8  0.52  1.0
  Mn  Mn10  1  0.92  0.81  0.17  1.0
  Mn  Mn11  1  0.67  0.99  0.17  1.0
  Nb  Nb12  1  0.0  0.0  0.0  1.0
  Nb  Nb13  1  0.0  0.0  0.35  1.0
  Nb  Nb14  1  0.0  0.08  0.17  1.0
  Nb  Nb15  1  0.67  0.54  0.52  1.0

data_Mn3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Nb
_chemical_formula_sum   'Mn12 Nb4'
_cell_volume   213.9
_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  0.0  0.63  0.52  1.0
  Mn  Mn1  1  0.26  0.8  0.52  1.0
  Mn  Mn2  1  0.33  0.31  0.0  1.0
  Mn  Mn3  1  0.33  0.31  0.35  1.0
  Mn  Mn4  1  0.41  0.81  0.17  1.0
  Mn  Mn5  1  0.67  0.0  0.0  1.0
  Mn  Mn6  1  0.67  0.0  0.35  1.0
  Mn  Mn7  1  0.67  0.99  0.17  1.0
  Mn  Mn8  1  0.67  0.31  0.0  1.0
  Mn  Mn9  1  0.67  0.31  0.35  1.0
  Mn  Mn10  1  0.74  0.8  0.52  1.0
  Mn  Mn11  1  0.92  0.81  0.17  1.0
  Nb  Nb12  1  0.0  0.0  0.0  1.0
  Nb  Nb13  1  0.0  0.0  0.35  1.0
  Nb  Nb14  1  0.0  0.08  0.17  1.0
  Nb  Nb15  1  0.67  0.54  0.52  1.0

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