data_Mn5Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   5.95
_cell_angle_alpha   106.0
_cell_angle_beta   106.0
_cell_angle_gamma   32.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Nb
_chemical_formula_sum   'Mn5 Nb1'
_cell_volume   71.9
_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  0.15  0.0  0.19  1.0
  Mn  Mn1  1  0.11  0.0  0.57  1.0
  Mn  Mn2  1  0.73  0.0  0.09  1.0
  Mn  Mn3  1  0.44  0.0  0.22  1.0
  Mn  Mn4  1  0.23  0.0  0.85  1.0
  Nb  Nb5  1  0.96  0.0  0.23  1.0

data_Mn5Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.85
_cell_length_c   5.95
_cell_angle_alpha   106.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Nb
_chemical_formula_sum   'Mn5 Nb1'
_cell_volume   71.9
_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  0.0  0.27  0.91  1.0
  Mn  Mn1  1  0.0  0.56  0.78  1.0
  Mn  Mn2  1  0.0  0.77  0.15  1.0
  Mn  Mn3  1  0.0  0.85  0.81  1.0
  Mn  Mn4  1  0.0  0.89  0.43  1.0
  Nb  Nb5  1  0.0  0.04  0.77  1.0

Mn Mn Mn Mn Mn Nb
Mn Mn Mn Mn Mn Nb 0 5 - o o 0 3 o o o 1 4 o o o 2 5 o o o 