data_[Tm12Tl4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9510]
_cell_length_b [3.8588]
_cell_length_c [14.5184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm3TlS]
_chemical_formula_sum '[Tm12 Tl4 S4]'
_cell_volume [501.4640]
_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  0.0321  0.2500  0.8886  1
  Tm  Tm1  4  0.1677  0.2500  0.4883  1
  Tm  Tm2  4  0.2147  0.7500  0.7202  1
  Tl  Tl3  4  0.0582  0.7500  0.3290  1
  S  S4  4  0.1585  0.2500  0.0559  1
]