data_NbVFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   150.17
_cell_angle_beta   150.17
_cell_angle_gamma   42.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVFe
_chemical_formula_sum   'Nb1 V1 Fe1'
_cell_volume   42.17
_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  Nb1  1  0.0  0.0  0.48  1.0
  V  V2  1  0.0  0.0  0.63  1.0
  Fe  Fe0  1  0.0  0.0  0.23  1.0

data_NbVFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   111.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbVFe
_chemical_formula_sum   'Nb2 V2 Fe2'
_cell_volume   84.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.48  0.0  0.48  1.0
  V  V1  2  0.13  0.5  0.63  1.0
  Fe  Fe2  2  0.23  0.0  0.23  1.0

Nb V Fe
Nb V Fe 0 1 o o o 0 2 o o o 