data_[Mn4Tl4I12]
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 [Pnma]
_cell_length_a [10.2400]
_cell_length_b [4.3229]
_cell_length_c [16.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnTlI3]
_chemical_formula_sum '[Mn4 Tl4 I12]'
_cell_volume [727.3510]
_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
[
  Mn  Mn0  4  0.1621  0.2500  0.0558  1.0
  Tl  Tl1  4  0.0563  0.7500  0.3247  1.0
  I  I2  4  0.0200  0.2500  0.8978  1.0
  I  I3  4  0.1730  0.2500  0.4944  1.0
  I  I4  4  0.2196  0.7500  0.7100  1.0
]