data_[Zr1Tl1Cu2Cl8]
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
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2973]
_cell_length_b [6.9856]
_cell_length_c [8.7221]
_cell_angle_alpha [69.8246]
_cell_angle_beta [81.8566]
_cell_angle_gamma [83.3446]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrTl(CuCl4)2]
_chemical_formula_sum '[Zr1 Tl1 Cu2 Cl8]'
_cell_volume [355.5822]
_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  0.5000  0.5000  1.0
  Cu  Cu2  2  0.4927  0.0211  0.3226  1.0
  Cl  Cl3  2  0.1238  0.9813  0.2684  1.0
  Cl  Cl4  2  0.1471  0.3330  0.8609  1.0
  Cl  Cl5  2  0.3523  0.8161  0.9321  1.0
  Cl  Cl6  2  0.4802  0.2579  0.4558  1.0
]