data_[Mn8Tl8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8356]
_cell_length_b [14.5040]
_cell_length_c [8.2051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlI3]
_chemical_formula_sum '[Mn8 Tl8 I24]'
_cell_volume [1838.2475]
_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
[
  Mn  Mn0  8  0.2078  0.0850  0.2714  1.0
  Tl  Tl1  4  0.0000  0.2054  0.7500  1.0
  Tl  Tl2  4  0.0000  0.3974  0.2500  1.0
  I  I3  8  0.1191  0.4051  0.6648  1.0
  I  I4  8  0.1419  0.2427  0.1356  1.0
  I  I5  8  0.1447  0.0580  0.5569  1.0
]