data_[Ba2Mn1Tl1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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/m]
_cell_length_a [6.8343]
_cell_length_b [9.5817]
_cell_length_c [7.4319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba2MnTlBr8]
_chemical_formula_sum '[Ba2 Mn1 Tl1 Br8]'
_cell_volume [486.4097]
_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
[
  Ba  Ba0  2  0.5000  0.2358  0.5000  1.0
  Mn  Mn1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.2155  0.1854  0.1270  1.0
  Br  Br4  2  0.2324  0.0000  0.6794  1.0
  Br  Br5  2  0.2807  0.5000  0.6633  1.0
]