data_MnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   7.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBr2
_chemical_formula_sum   'Mn4 Br8'
_cell_volume   340.45
_cell_formula_units_Z   4
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  0.39  0.16  0.16  1.0
  Mn  Mn1  1  0.39  0.39  0.39  1.0
  Mn  Mn2  1  0.16  0.16  0.39  1.0
  Mn  Mn3  1  0.16  0.39  0.16  1.0
  Br  Br4  1  0.09  0.09  0.09  1.0
  Br  Br5  1  0.99  0.99  0.09  1.0
  Br  Br6  1  0.76  0.76  0.76  1.0
  Br  Br7  1  0.86  0.86  0.76  1.0
  Br  Br8  1  0.76  0.86  0.86  1.0
  Br  Br9  1  0.99  0.09  0.99  1.0
  Br  Br10  1  0.86  0.76  0.86  1.0
  Br  Br11  1  0.09  0.99  0.99  1.0

data_MnBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   19.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnBr2
_chemical_formula_sum   'Mn12 Br24'
_cell_volume   1021.35
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.08  0.15  0.77  1.0
  Mn  Mn1  3  0.0  0.0  0.61  1.0
  Br  Br2  9  0.03  0.07  0.98  1.0
  Br  Br3  9  0.07  0.03  0.17  1.0
  Br  Br4  3  0.0  0.0  0.24  1.0
  Br  Br5  3  0.0  0.0  0.91  1.0

Mn Mn Mn Mn Br Br Br Br Br Br Br Br