data_[Cs1Tl2Mo1I8]
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
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7729]
_cell_length_b [8.0376]
_cell_length_c [10.2065]
_cell_angle_alpha [88.2306]
_cell_angle_beta [71.7499]
_cell_angle_gamma [86.1166]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsTl2MoI8]
_chemical_formula_sum '[Cs1 Tl2 Mo1 I8]'
_cell_volume [526.4336]
_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
[
  Cs  Cs0  1  0.5000  0.0000  0.5000  1.0
  Tl  Tl1  2  0.0943  0.4572  0.1905  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.1175  0.0192  0.2370  1.0
  I  I4  2  0.2591  0.5009  0.4892  1.0
  I  I5  2  0.2829  0.2306  0.8693  1.0
  I  I6  2  0.3008  0.7437  0.8987  1.0
]