data_[Sm6Cu18S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.7323]
_cell_length_b [6.7323]
_cell_length_c [19.3929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm(CuS)3]
_chemical_formula_sum '[Sm6 Cu18 S18]'
_cell_volume [761.1989]
_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
[
  Sm  Sm0  6  0.0000  0.0000  0.3335  1.0
  Cu  Cu1  18  0.0005  0.3427  0.8771  1.0
  S  S2  18  0.0006  0.6703  0.9142  1.0
]