data_[Zr6Tl4Te12]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9854]
_cell_length_b [12.1058]
_cell_length_c [8.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(TlTe3)2]
_chemical_formula_sum '[Zr6 Tl4 Te12]'
_cell_volume [726.1691]
_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  4  0.0000  0.3307  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.1658  0.5000  1
  Te  Te3  8  0.2384  0.1653  0.2097  1
  Te  Te4  4  0.2338  0.5000  0.2077  1
]