data_[Tl1Cu1As1I6]
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 [P1]
_cell_length_a [7.2855]
_cell_length_b [7.3116]
_cell_length_c [7.6050]
_cell_angle_alpha [93.9967]
_cell_angle_beta [93.8607]
_cell_angle_gamma [113.9739]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlCuAsI6]
_chemical_formula_sum '[Tl1 Cu1 As1 I6]'
_cell_volume [367.2189]
_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  1  0.9730  0.0042  0.0153  1.0
  Cu  Cu1  1  0.7040  0.3696  0.4612  1.0
  As  As2  1  0.3287  0.6804  0.5177  1.0
  I  I3  1  0.0157  0.3665  0.6734  1.0
  I  I4  1  0.3477  0.9751  0.7680  1.0
  I  I5  1  0.3983  0.3828  0.2557  1.0
  I  I6  1  0.6075  0.9882  0.3215  1.0
  I  I7  1  0.6319  0.5964  0.7214  1.0
  I  I8  1  0.9935  0.6369  0.2657  1.0
]