data_[Tl9As5]
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 [P31m]
_cell_length_a [10.1631]
_cell_length_b [10.1631]
_cell_length_c [19.6196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl9As5]
_chemical_formula_sum '[Tl9 As5]'
_cell_volume [1754.9790]
_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  6  0.1767  0.8232  0.4998  1
  Tl  Tl1  3  0.0000  0.4960  0.3934  1
  As  As2  3  0.0000  0.1388  0.6288  1
  As  As3  2  0.3333  0.6667  0.4673  1
]