data_NbFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   144.34
_cell_angle_beta   128.97
_cell_angle_gamma   63.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Mo
_chemical_formula_sum   'Nb1 Fe2 Mo1'
_cell_volume   56.66
_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  Nb3  1  0.0  0.0  0.41  1.0
  Fe  Fe0  1  0.54  0.0  0.06  1.0
  Fe  Fe1  1  0.0  0.0  0.1  1.0
  Mo  Mo2  1  0.54  0.0  0.21  1.0

data_NbFe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.32
_cell_length_c   5.02
_cell_angle_alpha   115.51
_cell_angle_beta   107.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Mo
_chemical_formula_sum   'Nb1 Fe2 Mo1'
_cell_volume   56.66
_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  Nb0  1  0.0  0.41  0.41  1.0
  Fe  Fe1  1  0.0  0.06  0.53  1.0
  Fe  Fe2  1  0.0  0.1  0.1  1.0
  Mo  Mo3  1  0.0  0.21  0.67  1.0

Nb Fe Fe Mo
Nb Fe Fe Mo 0 1 - o o 0 3 - o o 0 2 o o o 1 3 o o o 