data_[Ti18Rh6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Rh  2.2800  1.3500  0.7450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.8258]
_cell_length_b [9.8258]
_cell_length_c [12.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti3RhS6]
_chemical_formula_sum '[Ti18 Rh6 S36]'
_cell_volume [1059.0591]
_cell_formula_units_Z [6]
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
[
  Ti  Ti0  18  0.0371  0.5917  0.3786  1
  Rh  Rh1  3  -0.0000  0.0000  0.5000  1
  Rh  Rh2  3  0.0000  0.0000  0.0000  1
  S  S3  18  0.0077  0.2088  0.1130  1
  S  S4  18  0.0343  0.8444  0.3706  1
]