data_[Mn24Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.8874]
_cell_length_b [11.8825]
_cell_length_c [6.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Mn3Br2]
_chemical_formula_sum '[Mn24 Br16]'
_cell_volume [865.0605]
_cell_formula_units_Z [8]
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  16  0.0834  0.4153  0.1658  1
  Mn  Mn1  8  0.0000  0.0000  0.0320  1
  Br  Br2  16  0.0785  0.2606  0.5682  1
]