data_[Mn2Tl1Pb1I8]
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
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.5463]
_cell_length_b [7.5463]
_cell_length_c [10.6157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Mn2TlPbI8]
_chemical_formula_sum '[Mn2 Tl1 Pb1 I8]'
_cell_volume [523.5395]
_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
[
  Mn  Mn0  2  0.3333  0.6667  0.2437  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  1  0.0000  0.0000  0.5000  1.0
  I  I3  6  0.0083  0.3356  0.6924  1.0
  I  I4  2  0.3333  0.6667  0.9991  1.0
]