data_[Tb3Sc12Cu3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5422]
_cell_length_b [7.5422]
_cell_length_c [18.8743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbSc4CuS8]
_chemical_formula_sum '[Tb3 Sc12 Cu3 S24]'
_cell_volume [929.8038]
_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  0.0029  1.0
  Sc  Sc1  9  0.1744  0.3488  0.8315  1.0
  Sc  Sc2  3  0.0000  0.0000  0.6278  1.0
  Cu  Cu3  3  0.0000  0.0000  0.3748  1.0
  S  S4  9  0.0025  0.5013  0.7555  1.0
  S  S5  9  0.1721  0.3441  0.5761  1.0
  S  S6  3  0.0000  0.0000  0.2460  1.0
  S  S7  3  0.0000  0.0000  0.7594  1.0
]