data_[Tl2Pd8Br14]
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 [Pmn2_1]
_cell_length_a [18.3430]
_cell_length_b [7.0747]
_cell_length_c [5.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TlPd4Br7]
_chemical_formula_sum '[Tl2 Pd8 Br14]'
_cell_volume [692.5769]
_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  2  0.0000  0.0482  0.4160  1
  Pd  Pd1  4  0.1124  0.6149  0.6116  1
  Pd  Pd2  4  0.2290  0.7988  0.9255  1
  Br  Br3  4  0.0977  0.8938  0.9014  1
  Br  Br4  4  0.1441  0.3311  0.3671  1
  Br  Br5  4  0.2185  0.7970  0.4234  1
  Br  Br6  2  0.0000  0.4557  0.7807  1
]