data_[Zr1Tl1Ag2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7778]
_cell_length_b [7.3220]
_cell_length_c [8.7980]
_cell_angle_alpha [98.9627]
_cell_angle_beta [91.8315]
_cell_angle_gamma [96.4552]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrTl(AgBr4)2]
_chemical_formula_sum '[Zr1 Tl1 Ag2 Br8]'
_cell_volume [428.0070]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  Ag  Ag2  2  0.4797  0.4015  0.2760  1.0
  Br  Br3  2  0.1868  0.8222  0.7687  1.0
  Br  Br4  2  0.2128  0.8589  0.1985  1.0
  Br  Br5  2  0.2733  0.2980  0.0127  1.0
  Br  Br6  2  0.3103  0.3216  0.5354  1.0
]