data_[Mn2Tl2Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7192]
_cell_length_b [4.0668]
_cell_length_c [9.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnTlBr3]
_chemical_formula_sum '[Mn2 Tl2 Br6]'
_cell_volume [318.9722]
_cell_formula_units_Z [2]
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  0.1662  0.2500  0.6381  1
  Tl  Tl1  2  0.3666  0.7500  0.1943  1
  Br  Br2  2  0.0457  0.2500  0.3397  1
  Br  Br3  2  0.2819  0.2500  0.9196  1
  Br  Br4  2  0.3550  0.7500  0.5896  1
]