data_[Zr3Tl6Cl3]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3921]
_cell_length_b [3.3921]
_cell_length_c [32.4902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrTl2Cl]
_chemical_formula_sum '[Zr3 Tl6 Cl3]'
_cell_volume [323.7512]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5048  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0079  1.0
  Tl  Tl2  3  0.0000  0.0000  0.7616  1.0
  Cl  Cl3  3  0.0000  0.0000  0.2257  1.0
]