data_[Zr2Nb2Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9094]
_cell_length_b [4.9094]
_cell_length_c [8.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrNbFe4]
_chemical_formula_sum '[Zr2 Nb2 Fe8]'
_cell_volume [167.6461]
_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
[
  Zr  Zr0  2  0.3333  0.6667  0.9327  1.0
  Nb  Nb1  2  0.3333  0.6667  0.5540  1.0
  Fe  Fe2  6  0.1677  0.3354  0.2550  1.0
  Fe  Fe3  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe4  1  0.0000  0.0000  0.5000  1.0
]