data_[Ti2Mn2Tl2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [P2_1/m]
_cell_length_a [7.8928]
_cell_length_b [3.5962]
_cell_length_c [9.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiMnTlS3]
_chemical_formula_sum '[Ti2 Mn2 Tl2 S6]'
_cell_volume [256.5235]
_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
[
  Ti  Ti0  2  0.0342  0.7500  0.3478  1
  Mn  Mn1  2  0.0460  0.2500  0.1162  1
  Tl  Tl2  2  0.4978  0.7500  0.2184  1
  S  S3  2  0.1548  0.2500  0.9210  1
  S  S4  2  0.1685  0.7500  0.6217  1
  S  S5  2  0.2527  0.2500  0.3544  1
]