data_[Nb3H3Se3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3983]
_cell_length_b [3.3983]
_cell_length_c [21.1355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NbHSeS]
_chemical_formula_sum '[Nb3 H3 Se3 S3]'
_cell_volume [211.3866]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8918  1.0
  H  H1  3  0.0000  0.0000  0.5546  1.0
  Se  Se2  3  0.0000  0.0000  0.1398  1.0
  S  S3  3  0.0000  0.0000  0.3014  1.0
]