data_[Gd4Tl4Fe4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5618]
_cell_length_b [3.9862]
_cell_length_c [14.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdTlFeS3]
_chemical_formula_sum '[Gd4 Tl4 Fe4 S12]'
_cell_volume [605.1203]
_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
[
  Gd  Gd0  4  0.0084  0.2500  0.2521  1
  Tl  Tl1  4  0.2375  0.7500  0.9995  1
  Fe  Fe2  4  0.2415  0.2500  0.7794  1
  S  S3  4  0.0635  0.2500  0.8702  1
  S  S4  4  0.0834  0.7500  0.3726  1
  S  S5  4  0.2423  0.7500  0.6900  1
]