data_[Nb8In4F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.4550]
_cell_length_b [10.8308]
_cell_length_c [11.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Nb2InF11]
_chemical_formula_sum '[Nb8 In4 F44]'
_cell_volume [1051.7958]
_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  8  0.1000  0.1793  0.5000  1
  In  In1  4  0.0000  0.5000  0.2500  1
  F  F2  16  0.1015  0.3095  0.3857  1
  F  F3  16  0.2266  0.0998  0.3832  1
  F  F4  8  0.1265  0.2019  0.0000  1
  F  F5  4  0.0000  0.0000  0.0000  1
]