data_[Mn4Tl4Pb4Br20]
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 [C2/c]
_cell_length_a [9.7469]
_cell_length_b [12.9955]
_cell_length_c [10.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlPbBr5]
_chemical_formula_sum '[Mn4 Tl4 Pb4 Br20]'
_cell_volume [1246.0893]
_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  0.0000  0.3170  0.2500  1.0
  Tl  Tl1  4  0.0000  0.3495  0.7500  1.0
  Pb  Pb2  4  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.1275  0.2102  0.1337  1.0
  Br  Br4  8  0.1709  0.4336  0.4360  1.0
  Br  Br5  4  0.0000  0.0994  0.7500  1.0
]