data_[Ti8Tl8As8O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4715]
_cell_length_b [6.7592]
_cell_length_c [10.9815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TiTlAsO5]
_chemical_formula_sum '[Ti8 Tl8 As8 O40]'
_cell_volume [999.9349]
_cell_formula_units_Z [8]
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
[
  Ti  Ti0  4  0.1306  0.5002  0.0152  1
  Ti  Ti1  4  0.2469  0.7675  0.7656  1
  Tl  Tl2  4  0.1041  0.2026  0.5789  1
  Tl  Tl3  4  0.1241  0.7821  0.3260  1
  As  As4  4  0.0000  0.6633  0.7737  1
  As  As5  4  0.1810  0.0045  0.0260  1
  O  O6  4  0.0120  0.5289  0.9070  1
  O  O7  4  0.0133  0.4990  0.1559  1
  O  O8  4  0.1018  0.8156  0.7524  1
  O  O9  4  0.1045  0.1930  0.2963  1
  O  O10  4  0.1084  0.2067  0.9964  1
  O  O11  4  0.1096  0.8013  0.0599  1
  O  O12  4  0.2184  0.4502  0.1535  1
  O  O13  4  0.2196  0.5573  0.9031  1
  O  O14  4  0.2406  0.4614  0.4049  1
  O  O15  4  0.2423  0.5406  0.6510  1
]