data_[Tl4As8]
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 [C2/m]
_cell_length_a [11.9994]
_cell_length_b [3.6173]
_cell_length_c [8.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlAs2]
_chemical_formula_sum '[Tl4 As8]'
_cell_volume [329.1859]
_cell_formula_units_Z [4]
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  4  0.1876  0.5000  0.6544  1.0
  As  As1  4  0.0071  0.0000  0.2654  1.0
  As  As2  4  0.0869  0.5000  0.9593  1.0
]