data_[Ca2Tl2Fe2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [8.4949]
_cell_length_b [3.8117]
_cell_length_c [10.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTlFeS3]
_chemical_formula_sum '[Ca2 Tl2 Fe2 S6]'
_cell_volume [311.1921]
_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
[
  Ca  Ca0  2  0.1716  0.7500  0.6357  1
  Tl  Tl1  2  0.2249  0.2500  0.2249  1
  Fe  Fe2  2  0.4359  0.2500  0.9104  1
  S  S3  2  0.0575  0.7500  0.3505  1
  S  S4  2  0.3220  0.7500  0.9466  1
  S  S5  2  0.4333  0.2500  0.6999  1
]