data_[Mn8Tl12S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/c]
_cell_length_a [14.1532]
_cell_length_b [10.0389]
_cell_length_c [6.5721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2Tl3S4]
_chemical_formula_sum '[Mn8 Tl12 S16]'
_cell_volume [933.2029]
_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
[
  Mn  Mn0  8  0.2177  0.3696  0.9355  1.0
  Tl  Tl1  8  0.1174  0.1368  0.5156  1.0
  Tl  Tl2  4  0.0000  0.4099  0.2500  1.0
  S  S3  8  0.1301  0.1883  0.0002  1.0
  S  S4  8  0.1788  0.4316  0.6003  1.0
]