data_[Nb6Te2S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.9642]
_cell_length_b [6.9642]
_cell_length_c [13.0461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Nb3TeS8]
_chemical_formula_sum '[Nb6 Te2 S16]'
_cell_volume [547.9595]
_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  6  0.1615  0.3229  0.2130  1
  Te  Te1  2  0.3333  0.6667  0.4551  1
  S  S2  6  0.0025  0.5013  0.3338  1
  S  S3  6  0.1677  0.3354  0.6090  1
  S  S4  2  0.0000  0.0000  0.3318  1
  S  S5  2  0.3333  0.6667  0.1027  1
]