data_[Tl18As6]
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 [Pnnm]
_cell_length_a [9.1156]
_cell_length_b [9.7252]
_cell_length_c [8.6503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Tl3As]
_chemical_formula_sum '[Tl18 As6]'
_cell_volume [766.8575]
_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  8  0.0099  0.2771  0.2715  1
  Tl  Tl1  4  0.1824  0.0626  0.0000  1
  Tl  Tl2  4  0.2165  0.7214  0.0000  1
  Tl  Tl3  2  0.0000  0.0000  0.5000  1
  As  As4  4  0.1155  0.4316  0.0000  1
  As  As5  2  0.0000  0.5000  0.5000  1
]