data_[Tl3Co1Cu2Cl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Co  1.8800  1.3500  0.7683
  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 [6.8694]
_cell_length_b [6.8694]
_cell_length_c [8.4000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3CoCu2Cl9]
_chemical_formula_sum '[Tl3 Co1 Cu2 Cl9]'
_cell_volume [343.2767]
_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
[
  Tl  Tl0  2  0.3333  0.6667  0.3280  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Co  Co2  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu3  2  0.3333  0.6667  0.8373  1.0
  Cl  Cl4  6  0.1596  0.3191  0.6592  1.0
  Cl  Cl5  3  0.0000  0.5000  0.0000  1.0
]