data_CuSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSn2Br
_chemical_formula_sum   'Cu1 Sn2 Br1'
_cell_volume   92.27
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.7  0.7  0.69  1.0
  Sn  Sn3  1  0.7  0.7  0.3  1.0
  Br  Br0  1  0.0  0.0  0.99  1.0

data_CuSn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSn2Br
_chemical_formula_sum   'Cu2 Sn4 Br2'
_cell_volume   184.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.2  0.5  0.3  1.0
  Sn  Sn2  2  0.2  0.5  0.69  1.0
  Br  Br3  2  0.0  0.0  0.99  1.0

Cu Sn Sn Br
Cu Sn Sn Br 0 3 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 2 o - o 0 2 - o o 0 2 - - o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o + - 2 3 + o - 2 3 + + - 2 2 + o o 2 2 o + o 
CuSn2Br crystallizes in the monoclinic Cm space group. Cu(1) is bonded in a single-bond geometry to one Sn(2) and one Br(1) atom. The Cu(1)-Sn(2) bond length is 2.80 Å. The Cu(1)-Br(1) bond length is 0.06 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Sn(2) and one Br(1) atom. The Sn(1)-Sn(2) bond length is 3.09 Å. The Sn(1)-Br(1) bond length is 2.84 Å. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Cu(1), one Sn(1), and four equivalent Sn(2) atoms. All Sn(2)-Sn(2) bond lengths are 3.40 Å. Br(1) is bonded in a single-bond geometry to one Cu(1) and one Sn(1) atom.