data_[Mn2Tl3Pb1Br9]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.7139]
_cell_length_b [7.7139]
_cell_length_c [10.1074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mn2Tl3PbBr9]
_chemical_formula_sum '[Mn2 Tl3 Pb1 Br9]'
_cell_volume [520.8522]
_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  0.8332  1.0
  Tl  Tl1  2  0.3333  0.6667  0.2508  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb3  1  0.0000  0.0000  0.5000  1.0
  Br  Br4  6  0.1683  0.3366  0.6983  1.0
  Br  Br5  3  0.0000  0.5000  0.0000  1.0
]