data_[Mn2Al4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5939]
_cell_length_b [10.4869]
_cell_length_c [6.4005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(AlBr4)2]
_chemical_formula_sum '[Mn2 Al4 Br16]'
_cell_volume [842.8212]
_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  2  0.0000  0.0000  0.0000  1.0
  Al  Al1  4  0.1939  0.0000  0.6463  1.0
  Br  Br2  8  0.0976  0.1736  0.7747  1.0
  Br  Br3  4  0.1315  0.5000  0.2359  1.0
  Br  Br4  4  0.1834  0.0000  0.2791  1.0
]