data_[Mg4Mn4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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 [14.4917]
_cell_length_b [3.6526]
_cell_length_c [10.4846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgMnTlS3]
_chemical_formula_sum '[Mg4 Mn4 Tl4 S12]'
_cell_volume [554.9716]
_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
[
  Mg  Mg0  4  0.0030  0.2500  0.1221  1
  Mn  Mn1  4  0.0328  0.7500  0.3747  1
  Tl  Tl2  4  0.2396  0.7500  0.0579  1
  S  S3  4  0.0742  0.7500  0.6007  1
  S  S4  4  0.1000  0.2500  0.9229  1
  S  S5  4  0.1235  0.2500  0.2915  1
]