data_[Nb4Fe2Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [2.8432]
_cell_length_b [4.3395]
_cell_length_c [10.4718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb2FeMo]
_chemical_formula_sum '[Nb4 Fe2 Mo2]'
_cell_volume [128.4538]
_cell_formula_units_Z [2]
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  2  0.0041  0.7500  0.1308  1
  Nb  Nb1  2  0.4315  0.2500  0.3069  1
  Fe  Fe2  2  0.4530  0.7500  0.9194  1
  Mo  Mo3  2  0.1149  0.7500  0.4372  1
]