data_[Mn2Nb4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4013]
_cell_length_b [8.3986]
_cell_length_c [7.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(NbBr4)2]
_chemical_formula_sum '[Mn2 Nb4 Br16]'
_cell_volume [782.5708]
_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
  Nb  Nb1  4  0.0900  0.0000  0.6357  1
  Br  Br2  8  0.0887  0.2460  0.8254  1
  Br  Br3  4  0.1289  0.0000  0.2992  1
  Br  Br4  4  0.2043  0.5000  0.3433  1
]