data_[Mn8Br16]
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 [Pcca]
_cell_length_a [7.5247]
_cell_length_b [19.4130]
_cell_length_c [17.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [MnBr2]
_chemical_formula_sum '[Mn8 Br16]'
_cell_volume [2579.4493]
_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  4  0.0000  0.4459  0.7500  1
  Mn  Mn1  4  0.2500  0.5000  0.4078  1
  Br  Br2  8  0.1947  0.3863  0.8451  1
  Br  Br3  4  0.0000  0.5000  0.0000  1
  Br  Br4  4  0.2500  0.5000  0.1752  1
]