data_[Mn12Sn4Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.9496]
_cell_length_b [9.6390]
_cell_length_c [13.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn3SnBr9]
_chemical_formula_sum '[Mn12 Sn4 Br36]'
_cell_volume [1952.9397]
_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  0.1151  0.0761  0.6758  1
  Mn  Mn1  4  0.3888  0.3812  0.3311  1
  Mn  Mn2  4  0.4838  0.0620  0.2224  1
  Sn  Sn3  4  0.2534  0.2758  0.5070  1
  Br  Br4  4  0.0507  0.1229  0.0231  1
  Br  Br5  4  0.1122  0.4769  0.4307  1
  Br  Br6  4  0.1516  0.0298  0.3665  1
  Br  Br7  4  0.2435  0.1863  0.7019  1
  Br  Br8  4  0.2563  0.4132  0.3234  1
  Br  Br9  4  0.3654  0.1450  0.2366  1
  Br  Br10  4  0.3908  0.4555  0.6944  1
  Br  Br11  4  0.4073  0.1281  0.5665  1
  Br  Br12  4  0.4989  0.2379  0.0984  1
]