data_[Nb12P4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2352]
_cell_length_b [6.4476]
_cell_length_c [9.5978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb6P2H]
_chemical_formula_sum '[Nb12 P4 H2]'
_cell_volume [272.1571]
_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  0.1221  0.5190  0.7448  1.0
  Nb  Nb1  4  0.1998  0.1753  0.5513  1.0
  Nb  Nb2  4  0.4026  0.6785  0.5507  1.0
  P  P3  4  0.3290  0.6177  0.2512  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]