data_[Tl1Ag2Se1Br8]
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 [P-1]
_cell_length_a [6.6854]
_cell_length_b [6.7525]
_cell_length_c [8.7233]
_cell_angle_alpha [95.7648]
_cell_angle_beta [95.9618]
_cell_angle_gamma [90.5645]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAg2SeBr8]
_chemical_formula_sum '[Tl1 Ag2 Se1 Br8]'
_cell_volume [389.6064]
_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  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  2  0.4407  0.4425  0.2687  1.0
  Se  Se2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.1833  0.7867  0.7893  1.0
  Br  Br4  2  0.2315  0.8366  0.2127  1.0
  Br  Br5  2  0.2648  0.2899  0.9990  1.0
  Br  Br6  2  0.3134  0.3220  0.5321  1.0
]