data_[Tm8Sc4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  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 [Cmc2_1]
_cell_length_a [3.7484]
_cell_length_b [16.1585]
_cell_length_c [11.2898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm2ScCuS5]
_chemical_formula_sum '[Tm8 Sc4 Cu4 S20]'
_cell_volume [683.8114]
_cell_formula_units_Z [4]
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  4  0.0000  0.1085  0.6852  1.0
  Tm  Tm1  4  0.0000  0.1259  0.3066  1.0
  Sc  Sc2  4  0.0000  0.1936  0.0115  1.0
  Cu  Cu3  4  0.0000  0.4386  0.4551  1.0
  S  S4  4  0.0000  0.0455  0.0656  1.0
  S  S5  4  0.0000  0.2862  0.6702  1.0
  S  S6  4  0.0000  0.3105  0.3494  1.0
  S  S7  4  0.0000  0.3555  0.0017  1.0
  S  S8  4  0.0000  0.4969  0.7787  1.0
]