data_[Nb1Ga1H1S1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.3679]
_cell_length_b [5.2143]
_cell_length_c [7.1908]
_cell_angle_alpha [103.9075]
_cell_angle_beta [93.4638]
_cell_angle_gamma [90.0297]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbGaHSI]
_chemical_formula_sum '[Nb1 Ga1 H1 S1 I1]'
_cell_volume [122.3385]
_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  0.0744  0.9871  0.8928  1
  Ga  Ga1  1  0.5791  0.5988  0.9285  1
  H  H2  1  0.0997  0.8382  0.0962  1
  S  S3  1  0.6011  0.2780  0.0976  1
  I  I4  1  0.5333  0.9859  0.5750  1
]