data_[Tl1Ag2Se1Br6]
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 [P1]
_cell_length_a [6.9078]
_cell_length_b [7.6859]
_cell_length_c [7.9039]
_cell_angle_alpha [78.8946]
_cell_angle_beta [66.2725]
_cell_angle_gamma [67.4575]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlAg2SeBr6]
_chemical_formula_sum '[Tl1 Ag2 Se1 Br6]'
_cell_volume [354.4484]
_cell_formula_units_Z [1]
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  1  0.6203  0.5963  0.3229  1.0
  Ag  Ag1  1  0.0433  0.9669  0.0582  1.0
  Ag  Ag2  1  0.1707  0.3241  0.3054  1.0
  Se  Se3  1  0.6578  0.0236  0.6649  1.0
  Br  Br4  1  0.0979  0.7006  0.3269  1.0
  Br  Br5  1  0.1077  0.2935  0.0096  1.0
  Br  Br6  1  0.4268  0.8108  0.7311  1.0
  Br  Br7  1  0.5646  0.1715  0.3598  1.0
  Br  Br8  1  0.7899  0.8562  0.9288  1.0
  Br  Br9  1  0.8443  0.2718  0.6307  1.0
]