data_[Zr2Tl2Cu4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8020]
_cell_length_b [7.7191]
_cell_length_c [9.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTl(CuBr4)2]
_chemical_formula_sum '[Zr2 Tl2 Cu4 Br16]'
_cell_volume [801.4679]
_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  0.0000  0.0000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  4  0.1562  0.5000  0.7752  1.0
  Br  Br3  8  0.0018  0.2424  0.8015  1.0
  Br  Br4  4  0.2048  0.5000  0.5421  1.0
  Br  Br5  4  0.2460  0.0000  0.0003  1.0
]