data_[Ce1Tl3Cu2Cl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.3788]
_cell_length_b [7.3788]
_cell_length_c [9.2885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CeTl3Cu2Cl9]
_chemical_formula_sum '[Ce1 Tl3 Cu2 Cl9]'
_cell_volume [437.9748]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  2  0.3333  0.6667  0.2637  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu3  2  0.3333  0.6667  0.8511  1.0
  Cl  Cl4  6  0.1699  0.8301  0.6774  1.0
  Cl  Cl5  3  0.0000  0.5000  0.0000  1.0
]