data_[Sm4Tl4Ni4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1178]
_cell_length_b [4.1133]
_cell_length_c [11.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmTlNiS3]
_chemical_formula_sum '[Sm4 Tl4 Ni4 S12]'
_cell_volume [539.3319]
_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
[
  Sm  Sm0  4  0.0130  0.7500  0.1681  1
  Tl  Tl1  4  0.1680  0.7500  0.5098  1
  Ni  Ni2  4  0.2477  0.2500  0.3007  1
  S  S3  4  0.0482  0.2500  0.3254  1
  S  S4  4  0.1134  0.7500  0.9451  1
  S  S5  4  0.2306  0.2500  0.7297  1
]