data_[Nb1Te1H2Pd1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6290]
_cell_length_b [4.7246]
_cell_length_c [7.4853]
_cell_angle_alpha [90.3721]
_cell_angle_beta [92.2474]
_cell_angle_gamma [96.4813]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbTeH2PdI]
_chemical_formula_sum '[Nb1 Te1 H2 Pd1 I1]'
_cell_volume [127.4133]
_cell_formula_units_Z [1]
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  0.5883  0.6484  0.2318  1
  Te  Te1  1  0.1016  0.8647  0.9782  1
  H  H2  1  0.0634  0.4914  0.2653  1
  Pd  Pd3  1  0.2165  0.1194  0.2962  1
  H  H4  1  0.8515  0.8917  0.3943  1
  I  I5  1  0.5413  0.4157  0.5811  1
]