data_CoSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSn2Br
_chemical_formula_sum   'Co1 Sn2 Br1'
_cell_volume   91.16
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.36  0.36  0.36  1.0
  Sn  Sn3  1  0.79  0.79  0.79  1.0
  Br  Br0  1  0.57  0.57  0.57  1.0

data_CoSn2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoSn2Br
_chemical_formula_sum   'Co3 Sn6 Br3'
_cell_volume   273.47
_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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.21  1.0
  Sn  Sn2  3  0.0  0.0  0.64  1.0
  Br  Br3  3  0.0  0.0  0.43  1.0

Co Sn Sn Br
CoSn2Br is Heusler structured and crystallizes in the trigonal R3m space group. Co(1) is bonded in a 10-coordinate geometry to three equivalent Sn(1), four equivalent Sn(2), and three equivalent Br(1) atoms. All Co(1)-Sn(1) bond lengths are 2.93 Å. There is one shorter (2.65 Å) and three longer (3.27 Å) Co(1)-Sn(2) bond lengths. All Co(1)-Br(1) bond lengths are 3.14 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to three equivalent Co(1) and one Br(1) atom. The Sn(1)-Br(1) bond length is 2.65 Å. In the second Sn site, Sn(2) is bonded in a 1-coordinate geometry to four equivalent Co(1) and one Br(1) atom. The Sn(2)-Br(1) bond length is 2.65 Å. Br(1) is bonded in a distorted linear geometry to three equivalent Co(1), one Sn(1), and one Sn(2) atom.