data_[Tm6Cu12S15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8032]
_cell_length_b [3.8032]
_cell_length_c [47.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Cu4S5]
_chemical_formula_sum '[Tm6 Cu12 S15]'
_cell_volume [595.9446]
_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
[
  Tm  Tm0  6  0.0000  0.0000  0.1328  1
  Cu  Cu1  6  0.0000  0.0000  0.3112  1
  Cu  Cu2  6  0.0000  0.0000  0.4142  1
  S  S3  6  0.0000  0.0000  0.2339  1
  S  S4  6  0.0000  0.0000  0.3666  1
  S  S5  3  -0.0000  -0.0000  0.5000  1
]