data_[Nb3Te3P3S3]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3175]
_cell_length_b [3.3175]
_cell_length_c [26.1926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NbTePS]
_chemical_formula_sum '[Nb3 Te3 P3 S3]'
_cell_volume [249.6487]
_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  0.7015  1
  Te  Te1  3  0.0000  0.0000  0.2179  1
  P  P2  3  0.0000  0.0000  0.9693  1
  S  S3  3  0.0000  0.0000  0.4278  1
]