data_[Nb3Rh1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Rh  2.2800  1.3500  0.7450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8596]
_cell_length_b [5.8996]
_cell_length_c [6.8333]
_cell_angle_alpha [89.8744]
_cell_angle_beta [65.2134]
_cell_angle_gamma [60.4436]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb3RhS6]
_chemical_formula_sum '[Nb3 Rh1 S6]'
_cell_volume [180.1843]
_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  2  0.3682  0.2918  0.9903  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0000  1.0
  Rh  Rh2  1  0.0000  0.5000  0.5000  1.0
  S  S3  2  0.1614  0.5822  0.7519  1.0
  S  S4  2  0.1614  0.7463  0.2588  1.0
  S  S5  2  0.4994  0.0848  0.2734  1.0
]