data_MnB3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnB3Br
_chemical_formula_sum   'Mn2 B6 Br2'
_cell_volume   122.4
_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  Mn8  1  0.0  0.0  0.0  1.0
  Mn  Mn9  1  0.0  0.0  0.71  1.0
  B  B0  1  0.56  0.87  0.35  1.0
  B  B1  1  0.08  0.87  0.35  1.0
  B  B2  1  0.82  0.05  0.35  1.0
  B  B3  1  0.08  0.13  0.06  1.0
  B  B4  1  0.56  0.13  0.06  1.0
  B  B5  1  0.82  0.95  0.06  1.0
  Br  Br6  1  0.82  0.85  0.06  1.0
  Br  Br7  1  0.82  0.15  0.35  1.0

data_MnB3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnB3Br
_chemical_formula_sum   'Mn2 B6 Br2'
_cell_volume   122.4
_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  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.71  1.0
  B  B2  1  0.08  0.13  0.06  1.0
  B  B3  1  0.08  0.87  0.35  1.0
  B  B4  1  0.56  0.13  0.06  1.0
  B  B5  1  0.56  0.87  0.35  1.0
  B  B6  1  0.82  0.05  0.35  1.0
  B  B7  1  0.82  0.95  0.06  1.0
  Br  Br8  1  0.82  0.15  0.35  1.0
  Br  Br9  1  0.82  0.85  0.06  1.0

Mn Mn B B B B B B Br Br
Mn Mn B B B B B B Br Br 0 5 o o o 0 1 o o - 0 3 o - o 1 5 o o + 1 3 o - o 2 9 o + o 2 4 o + o 2 3 o o o 2 6 o + o 3 8 - o o 3 5 o + o 3 7 - o o 3 9 - + o 3 4 - + o 4 9 o o o 4 6 o o o 5 6 o o o 6 8 o - o 6 7 o - o 6 9 o o o 7 8 o o o 