data_[Tl6As6]
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 [Cm]
_cell_length_a [14.5329]
_cell_length_b [3.6916]
_cell_length_c [7.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlAs]
_chemical_formula_sum '[Tl6 As6]'
_cell_volume [343.4016]
_cell_formula_units_Z [6]
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  0.0185  0.0000  0.9895  1.0
  Tl  Tl1  2  0.2842  0.0000  0.9878  1.0
  Tl  Tl2  2  0.4380  0.5000  0.4124  1.0
  As  As3  2  0.1040  0.5000  0.7251  1.0
  As  As4  2  0.1769  0.5000  0.4644  1.0
  As  As5  2  0.3117  0.0000  0.5875  1.0
]