data_[Mn2Tl4Br10]
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 [I4mm]
_cell_length_a [7.6075]
_cell_length_b [7.6075]
_cell_length_c [9.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [MnTl2Br5]
_chemical_formula_sum '[Mn2 Tl4 Br10]'
_cell_volume [573.0870]
_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  0.0000  0.0000  0.0171  1
  Tl  Tl1  4  0.0000  0.5000  0.2682  1
  Br  Br2  8  0.2257  0.2257  0.9756  1
  Br  Br3  2  0.0000  0.0000  0.2672  1
]