data_[Nb1Fe3As3]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8644]
_cell_length_b [3.8644]
_cell_length_c [19.8911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Nb(FeAs)3]
_chemical_formula_sum '[Nb1 Fe3 As3]'
_cell_volume [297.0422]
_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  0.0000  0.0000  0.4888  1
  Fe  Fe1  2  0.0000  0.5000  0.5665  1
  Fe  Fe2  1  0.5000  0.5000  0.4737  1
  As  As3  2  0.0000  0.5000  0.3862  1
  As  As4  1  0.5000  0.5000  0.6321  1
]