data_[Sc12Tl4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1553]
_cell_length_b [3.6319]
_cell_length_c [10.2064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc3TlS]
_chemical_formula_sum '[Sc12 Tl4 S4]'
_cell_volume [442.6095]
_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
[
  Sc  Sc0  2  0.1743  0.0000  0.4566  1.0
  Sc  Sc1  2  0.1849  0.5000  0.7577  1.0
  Sc  Sc2  2  0.2154  0.5000  0.1475  1.0
  Sc  Sc3  2  0.3723  0.0000  0.9585  1.0
  Sc  Sc4  2  0.3977  0.0000  0.3381  1.0
  Sc  Sc5  2  0.4324  0.5000  0.6327  1.0
  Tl  Tl6  2  0.0101  0.0000  0.1840  1.0
  Tl  Tl7  2  0.0795  0.0000  0.9196  1.0
  S  S8  2  0.0525  0.5000  0.5388  1.0
  S  S9  2  0.3054  0.0000  0.6942  1.0
]