data_[Nb4Fe6Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1736]
_cell_length_b [3.8541]
_cell_length_c [5.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2Fe3Si2]
_chemical_formula_sum '[Nb4 Fe6 Si4]'
_cell_volume [189.7876]
_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  4  0.1479  0.5000  0.7772  1
  Fe  Fe1  4  0.1426  0.5000  0.2202  1
  Fe  Fe2  2  0.0000  0.0000  0.0000  1
  Si  Si3  4  0.1084  0.0000  0.4300  1
]