data_[Tl3Cu2As1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.2586]
_cell_length_b [8.2586]
_cell_length_c [9.6574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3Cu2AsI8]
_chemical_formula_sum '[Tl3 Cu2 As1 I8]'
_cell_volume [570.4334]
_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  0.3933  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.3333  0.6667  0.7911  1.0
  As  As3  1  0.0000  0.0000  0.5000  1.0
  I  I4  6  0.1619  0.8381  0.6870  1.0
  I  I5  2  0.3333  0.6667  0.0510  1.0
]