data_[Mn12Bi4Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.0574]
_cell_length_b [9.7148]
_cell_length_c [13.6724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn3BiBr9]
_chemical_formula_sum '[Mn12 Bi4 Br36]'
_cell_volume [1972.6978]
_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  0.0172  0.4338  0.2806  1
  Mn  Mn1  4  0.1113  0.1219  0.1678  1
  Mn  Mn2  4  0.3858  0.4234  0.8260  1
  Bi  Bi3  4  0.2476  0.2256  0.9925  1
  Br  Br4  4  0.0013  0.2648  0.4066  1
  Br  Br5  4  0.0934  0.3708  0.9368  1
  Br  Br6  4  0.1060  0.0497  0.8010  1
  Br  Br7  4  0.1384  0.6494  0.7724  1
  Br  Br8  4  0.2454  0.0824  0.1776  1
  Br  Br9  4  0.2521  0.3159  0.7923  1
  Br  Br10  4  0.3470  0.4781  0.1281  1
  Br  Br11  4  0.3878  0.0202  0.0673  1
  Br  Br12  4  0.4490  0.3737  0.4734  1
]