data_[Ta2Mn4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  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/m]
_cell_length_a [5.8145]
_cell_length_b [10.0624]
_cell_length_c [8.4001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaMn2(TlS3)2]
_chemical_formula_sum '[Ta2 Mn4 Tl4 S12]'
_cell_volume [478.3104]
_cell_formula_units_Z [2]
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
[
  Ta  Ta0  2  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  4  0.0000  0.3323  0.5000  1.0
  Tl  Tl2  4  0.0000  0.1659  0.0000  1.0
  S  S3  8  0.2311  0.1748  0.6721  1.0
  S  S4  4  0.2076  0.5000  0.6709  1.0
]