data_[Zr2Tl6Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [6.0825]
_cell_length_b [8.5018]
_cell_length_c [18.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [ZrTl3Br]
_chemical_formula_sum '[Zr2 Tl6 Br2]'
_cell_volume [945.9940]
_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
[
  Zr  Zr0  2  0.0000  0.5000  0.4575  1
  Tl  Tl1  4  0.0000  0.1678  0.4219  1
  Tl  Tl2  2  0.0000  0.0000  0.5966  1
  Br  Br3  2  0.0000  0.5000  0.6020  1
]