data_[Nb8Cr16H32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5480]
_cell_length_b [7.5480]
_cell_length_c [7.5480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb(CrH2)2]
_chemical_formula_sum '[Nb8 Cr16 H32]'
_cell_volume [430.0252]
_cell_formula_units_Z [8]
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  0.0000  0.0000  0.5000  1.0
  Cr  Cr1  16  0.1250  0.1250  0.1250  1.0
  H  H2  32  0.1054  0.1054  0.8946  1.0
]