data_[Mn6I2Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4807]
_cell_length_b [7.5851]
_cell_length_c [8.8528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3IBr7]
_chemical_formula_sum '[Mn6 I2 Br14]'
_cell_volume [714.3501]
_cell_formula_units_Z [2]
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  0.1784  0.2525  0.6015  1
  Mn  Mn1  2  0.4275  0.5000  0.6032  1
  I  I2  2  0.2124  0.0000  0.8735  1
  Br  Br3  4  0.4258  0.2698  0.7989  1
  Br  Br4  4  0.4310  0.2702  0.4084  1
  Br  Br5  2  0.1589  0.5000  0.3672  1
  Br  Br6  2  0.1674  0.0000  0.4026  1
  Br  Br7  2  0.1891  0.5000  0.8048  1
]