data_GaCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Br
_chemical_formula_sum   'Ga1 Cu2 Br1'
_cell_volume   70.24
_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
  Ga  Ga3  1  0.0  0.0  0.4  1.0
  Cu  Cu1  1  0.0  0.0  0.07  1.0
  Cu  Cu2  1  0.59  0.59  0.7  1.0
  Br  Br0  1  0.59  0.59  0.28  1.0

data_GaCu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaCu2Br
_chemical_formula_sum   'Ga2 Cu4 Br2'
_cell_volume   140.48
_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
  Ga  Ga0  2  0.0  0.0  0.4  1.0
  Cu  Cu1  2  0.0  0.0  0.07  1.0
  Cu  Cu2  2  0.09  0.5  0.7  1.0
  Br  Br3  2  0.09  0.5  0.28  1.0

Ga Cu Cu Br
Ga Cu Cu Br 0 3 - - o 0 3 - o o 0 3 o - o 0 1 o o o 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 3 - - o 1 3 - o o 1 3 o - o 1 2 o o - 1 2 o - - 1 2 - o - 1 2 - - - 2 2 + o o 2 2 o + o 2 3 o o o 
Cu2GaBr crystallizes in the monoclinic Cm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Cu(2), one Ga(1), and four equivalent Br(1) atoms. The Cu(1)-Cu(2) bond length is 3.16 Å. The Cu(1)-Ga(1) bond length is 2.26 Å. There are a spread of Cu(1)-Br(1) bond distances ranging from 2.38-3.03 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to one Cu(1), four equivalent Cu(2), three equivalent Ga(1), and one Br(1) atom. All Cu(2)-Cu(2) bond lengths are 3.17 Å. There is one shorter (2.84 Å) and two longer (3.13 Å) Cu(2)-Ga(1) bond lengths. The Cu(2)-Br(1) bond length is 2.92 Å. Ga(1) is bonded in a 3-coordinate geometry to one Cu(1), three equivalent Cu(2), and four equivalent Br(1) atoms. There are a spread of Ga(1)-Br(1) bond distances ranging from 2.01-2.75 Å. Br(1) is bonded in a 9-coordinate geometry to one Cu(2), four equivalent Cu(1), and four equivalent Ga(1) atoms.