data_Mn2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   143.56
_cell_angle_beta   130.22
_cell_angle_gamma   63.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbFe
_chemical_formula_sum   'Mn2 Nb1 Fe1'
_cell_volume   51.46
_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  Mn1  1  0.52  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.05  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.27  1.0

data_Mn2NbFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.09
_cell_length_c   4.86
_cell_angle_alpha   114.89
_cell_angle_beta   108.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbFe
_chemical_formula_sum   'Mn2 Nb1 Fe1'
_cell_volume   51.46
_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  0.0  0.48  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.95  0.96  0.96  1.0
  Fe  Fe3  1  0.0  0.27  0.27  1.0

Mn Mn Nb Fe
Mn Mn Nb Fe 0 3 + o o 1 2 o o o 1 3 o o o 2 3 o o o 