data_[Mn4H32Br8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3341]
_cell_length_b [9.9323]
_cell_length_c [12.4065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH8(BrO2)2]
_chemical_formula_sum '[Mn4 H32 Br8 O16]'
_cell_volume [724.7282]
_cell_formula_units_Z [4]
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  0.2525  0.1682  0.2358  1
  H  H1  4  0.0042  0.6482  0.1221  1
  H  H2  4  0.0277  0.5644  0.6013  1
  H  H3  4  0.0668  0.5210  0.2012  1
  H  H4  4  0.2874  0.5674  0.6118  1
  H  H5  4  0.3247  0.6957  0.2930  1
  H  H6  4  0.3738  0.5635  0.0666  1
  H  H7  4  0.4777  0.2026  0.0835  1
  H  H8  4  0.4981  0.5636  0.8586  1
  Br  Br9  4  0.0325  0.6848  0.9415  1
  Br  Br10  4  0.3508  0.1330  0.8898  1
  O  O11  4  0.0396  0.6187  0.2036  1
  O  O12  4  0.1756  0.5194  0.6357  1
  O  O13  4  0.4808  0.7307  0.3344  1
  O  O14  4  0.4900  0.0345  0.3680  1
]