data_[Mn4Br14]
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 [8.1920]
_cell_length_b [12.6746]
_cell_length_c [20.5348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Mn2Br7]
_chemical_formula_sum '[Mn4 Br14]'
_cell_volume [2132.1456]
_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  0.5526  1
  Mn  Mn1  2  0.0000  0.5000  0.5126  1
  Br  Br2  4  0.0105  0.6499  0.4322  1
  Br  Br3  4  0.0416  0.8185  0.5211  1
  Br  Br4  4  0.2215  0.5190  0.5993  1
  Br  Br5  2  0.0000  0.5000  0.3298  1
]