data_[Nb8Fe4As8Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.1701]
_cell_length_b [4.1219]
_cell_length_c [13.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb2FeAs2Ru]
_chemical_formula_sum '[Nb8 Fe4 As8 Ru4]'
_cell_volume [399.6257]
_cell_formula_units_Z [4]
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  0.0610  0.0000  0.1821  1
  Nb  Nb1  1  0.0691  0.5000  0.6852  1
  Nb  Nb2  1  0.3017  0.0000  0.9312  1
  Nb  Nb3  1  0.3143  0.5000  0.4447  1
  Nb  Nb4  1  0.5509  0.0000  0.6832  1
  Nb  Nb5  1  0.5630  0.5000  0.1869  1
  Nb  Nb6  1  0.8151  0.0000  0.4449  1
  Nb  Nb7  1  0.8225  0.5000  0.9381  1
  Fe  Fe8  1  0.0017  0.0000  0.9981  1
  Fe  Fe9  1  0.0024  0.5000  0.5040  1
  Fe  Fe10  1  0.2474  0.0000  0.7462  1
  Fe  Fe11  1  0.4990  0.0000  0.5027  1
  As  As12  1  0.1805  0.5000  0.0589  1
  As  As13  1  0.1857  0.0000  0.5626  1
  As  As14  1  0.4276  0.5000  0.8073  1
  As  As15  1  0.4400  0.0000  0.3216  1
  As  As16  1  0.6864  0.5000  0.5591  1
  As  As17  1  0.6958  0.0000  0.0598  1
  As  As18  1  0.9419  0.5000  0.3220  1
  As  As19  1  0.9446  0.0000  0.8125  1
  Ru  Ru20  1  0.2502  0.5000  0.2511  1
  Ru  Ru21  1  0.4984  0.5000  0.9969  1
  Ru  Ru22  1  0.7490  0.5000  0.7480  1
  Ru  Ru23  1  0.7518  0.0000  0.2527  1
]