data_[Nb12Si4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2345]
_cell_length_b [6.6026]
_cell_length_c [9.6779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb6Si2H]
_chemical_formula_sum '[Nb12 Si4 H2]'
_cell_volume [282.6234]
_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
[
  Nb  Nb0  4  0.1382  0.5115  0.7358  1.0
  Nb  Nb1  4  0.1918  0.1794  0.5485  1.0
  Nb  Nb2  4  0.4126  0.6864  0.5507  1.0
  Si  Si3  4  0.3278  0.6130  0.2519  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]