data_[Mn6Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [7.1330]
_cell_length_b [13.8783]
_cell_length_c [18.3003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Mn3Br7]
_chemical_formula_sum '[Mn6 Br14]'
_cell_volume [1811.6303]
_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  0.1197  0.1773  0.5320  1
  Mn  Mn1  2  0.0000  0.0000  0.4379  1
  Br  Br2  4  0.0783  0.7026  0.6039  1
  Br  Br3  4  0.1533  0.8397  0.4296  1
  Br  Br4  4  0.2029  0.5826  0.4236  1
  Br  Br5  2  0.0000  0.0000  0.5837  1
]