data_[Tl4Pd2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0826]
_cell_length_b [9.1449]
_cell_length_c [7.9338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2PdBr8]
_chemical_formula_sum '[Tl4 Pd2 Br16]'
_cell_volume [943.3234]
_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
[
  Tl  Tl0  4  0.2405  0.0000  0.3232  1.0
  Pd  Pd1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.1147  0.1927  0.1299  1.0
  Br  Br3  4  0.0761  0.5000  0.7549  1.0
  Br  Br4  4  0.1973  0.0000  0.6315  1.0
]