data_[Tl4Ag2Se2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.7219]
_cell_length_b [11.2924]
_cell_length_c [7.7556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tl2AgSeBr6]
_chemical_formula_sum '[Tl4 Ag2 Se2 Br12]'
_cell_volume [676.2808]
_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
[
  Tl  Tl0  4  0.0000  0.2993  0.7893  1.0
  Ag  Ag1  2  0.0000  0.5000  0.2678  1.0
  Se  Se2  2  0.0000  0.0000  0.2414  1.0
  Br  Br3  4  0.0000  0.2306  0.2349  1.0
  Br  Br4  4  0.2320  0.5000  0.5223  1.0
  Br  Br5  4  0.2379  0.5000  0.0152  1.0
]