data_[Cs3Tl6As6O21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [R32]
_cell_length_a [5.9758]
_cell_length_b [5.9758]
_cell_length_c [26.0351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsTl2As2O7]
_chemical_formula_sum '[Cs3 Tl6 As6 O21]'
_cell_volume [805.1505]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  3  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  6  0.0000  0.0000  0.2981  1.0
  As  As2  6  0.0000  0.0000  0.0688  1.0
  O  O3  18  0.0375  0.4184  0.5802  1.0
  O  O4  3  0.0000  0.0000  0.0000  1.0
]