data_[Zr2Tl4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1636]
_cell_length_b [8.2506]
_cell_length_c [8.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(TlI3)2]
_chemical_formula_sum '[Zr2 Tl4 I12]'
_cell_volume [795.0609]
_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  4  0.2470  0.0000  0.7848  1.0
  I  I2  8  0.0537  0.2467  0.8134  1.0
  I  I3  4  0.2331  0.0000  0.3329  1.0
]