data_[Mn2Tl2Fe2S6]
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
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8804]
_cell_length_b [3.4458]
_cell_length_c [9.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnTlFeS3]
_chemical_formula_sum '[Mn2 Tl2 Fe2 S6]'
_cell_volume [233.7788]
_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
[
  Mn  Mn0  2  0.4635  0.7500  0.1612  1.0
  Tl  Tl1  2  0.0085  0.2500  0.7128  1.0
  Fe  Fe2  2  0.4705  0.2500  0.3912  1.0
  S  S3  2  0.2620  0.2500  0.1586  1.0
  S  S4  2  0.3474  0.2500  0.5705  1.0
  S  S5  2  0.3475  0.7500  0.8841  1.0
]