data_[Tl11As9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [9.9671]
_cell_length_b [20.5263]
_cell_length_c [10.0552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Tl11As9]
_chemical_formula_sum '[Tl11 As9]'
_cell_volume [1795.3446]
_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  0.1368  0.3827  0.9576  1
  Tl  Tl1  2  0.1498  0.4262  0.6620  1
  Tl  Tl2  2  0.2120  0.4244  0.3533  1
  Tl  Tl3  2  0.4996  0.4058  0.2765  1
  Tl  Tl4  1  0.0000  0.5982  0.5000  1
  Tl  Tl5  1  0.0000  0.6284  0.0000  1
  Tl  Tl6  1  0.5000  0.6519  0.5000  1
  As  As7  2  0.0296  0.5307  0.7976  1
  As  As8  2  0.2932  0.5118  0.0047  1
  As  As9  2  0.3602  0.5417  0.2738  1
  As  As10  2  0.3772  0.5465  0.6976  1
  As  As11  1  0.5000  0.5819  0.0000  1
]