data_NbFe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe5
_chemical_formula_sum   'Nb1 Fe5'
_cell_volume   69.54
_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
  Nb  Nb5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.78  0.0  0.01  1.0
  Fe  Fe1  1  0.85  0.47  0.01  1.0
  Fe  Fe2  1  0.61  0.4  0.01  1.0
  Fe  Fe3  1  0.23  0.29  0.0  1.0
  Fe  Fe4  1  0.0  0.58  0.0  1.0

data_NbFe5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.47
_cell_length_b   4.02
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbFe5
_chemical_formula_sum   'Nb1 Fe5'
_cell_volume   69.54
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.58  1.0
  Fe  Fe2  1  0.23  0.0  0.29  1.0
  Fe  Fe3  1  0.61  0.0  0.4  1.0
  Fe  Fe4  1  0.78  0.0  0.0  1.0
  Fe  Fe5  1  0.85  0.0  0.47  1.0

Nb Fe Fe Fe Fe Fe