data_MnSnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSnBr4
_chemical_formula_sum   'Mn1 Sn1 Br4'
_cell_volume   173.65
_cell_formula_units_Z   1
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  Mn4  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.21  0.21  0.21  1.0
  Br  Br0  1  0.31  0.31  0.54  1.0
  Br  Br1  1  0.31  0.54  0.31  1.0
  Br  Br2  1  0.54  0.31  0.31  1.0
  Br  Br3  1  0.54  0.54  0.54  1.0

data_MnSnBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnSnBr4
_chemical_formula_sum   'Mn3 Sn3 Br12'
_cell_volume   520.94
_cell_formula_units_Z   3
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  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.79  1.0
  Br  Br2  9  0.08  0.15  0.61  1.0
  Br  Br3  3  0.0  0.0  0.46  1.0

Mn Sn Br Br Br Br
MnSnBr4 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted trigonal non-coplanar geometry to one Sn(1) and three equivalent Br(1) atoms. The Mn(1)-Sn(1) bond length is 3.28 Å. All Mn(1)-Br(1) bond lengths are 2.92 Å. Sn(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1) and three equivalent Br(1) atoms. All Sn(1)-Br(1) bond lengths are 2.82 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 3-coordinate geometry to three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 2.49 Å. In the second Br site, Br(1) is bonded in a 4-coordinate geometry to one Mn(1), one Sn(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 1.44 Å.