data_[Nb4Ge1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3467]
_cell_length_b [3.3467]
_cell_length_c [27.5245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb4GeS8]
_chemical_formula_sum '[Nb4 Ge1 S8]'
_cell_volume [266.9781]
_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  0.3333  0.6667  0.2376  1
  Nb  Nb1  1  0.3333  0.6667  0.4751  1
  Nb  Nb2  1  0.6667  0.3333  0.7627  1
  Nb  Nb3  1  0.6667  0.3333  0.9965  1
  Ge  Ge4  1  0.3333  0.6667  0.6143  1
  S  S5  1  0.0000  0.0000  0.1806  1
  S  S6  1  0.0000  0.0000  0.2946  1
  S  S7  1  0.0000  0.0000  0.7045  1
  S  S8  1  0.0000  0.0000  0.8188  1
  S  S9  1  0.3333  0.6667  0.0535  1
  S  S10  1  0.3333  0.6667  0.9394  1
  S  S11  1  0.6667  0.3333  0.4185  1
  S  S12  1  0.6667  0.3333  0.5329  1
]