data_[Gd4Mn4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2798]
_cell_length_b [4.2230]
_cell_length_c [15.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdMnTlS3]
_chemical_formula_sum '[Gd4 Mn4 Tl4 S12]'
_cell_volume [551.4410]
_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  0.2442  0.2500  0.5444  1
  Mn  Mn1  4  0.1424  0.7500  0.3584  1
  Tl  Tl2  4  0.0733  0.7500  0.7933  1
  S  S3  4  0.0044  0.2500  0.4084  1
  S  S4  4  0.1343  0.2500  0.9556  1
  S  S5  4  0.1912  0.7500  0.2111  1
]