data_[Tb3Hf3Cr6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.3893]
_cell_length_b [6.3893]
_cell_length_c [17.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TbHf(CrS3)2]
_chemical_formula_sum '[Tb3 Hf3 Cr6 S18]'
_cell_volume [614.5186]
_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
[
  Tb  Tb0  3  0.0000  0.0000  0.1880  1
  Hf  Hf1  3  0.0000  0.0000  0.6796  1
  Cr  Cr2  3  0.0000  0.0000  0.4892  1
  Cr  Cr3  3  0.0000  0.0000  0.9939  1
  S  S4  9  0.0089  0.3581  0.7459  1
  S  S5  9  0.0099  0.6172  0.2497  1
]