data_[Tl1Ag2Te1Br8]
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
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7559]
_cell_length_b [6.9459]
_cell_length_c [8.8523]
_cell_angle_alpha [94.8446]
_cell_angle_beta [94.9683]
_cell_angle_gamma [93.2494]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAg2TeBr8]
_chemical_formula_sum '[Tl1 Ag2 Te1 Br8]'
_cell_volume [411.5008]
_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  0.4517  0.4519  0.2703  1.0
  Te  Te2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.2007  0.8041  0.7825  1.0
  Br  Br4  2  0.2351  0.8420  0.2210  1.0
  Br  Br5  2  0.2699  0.3172  0.0032  1.0
  Br  Br6  2  0.3053  0.3262  0.5264  1.0
]