data_Zn2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GaBr
_chemical_formula_sum   'Zn2 Ga1 Br1'
_cell_volume   95.21
_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
  Zn  Zn2  1  0.81  0.81  0.81  1.0
  Zn  Zn3  1  0.44  0.44  0.44  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.62  0.62  0.62  1.0

data_Zn2GaBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn2GaBr
_chemical_formula_sum   'Zn6 Ga3 Br3'
_cell_volume   285.62
_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
  Zn  Zn0  3  0.0  0.0  0.19  1.0
  Zn  Zn1  3  0.0  0.0  0.56  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.38  1.0

Zn Zn Ga Br
Zn2GaBr crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted linear geometry to one Ga(1) and one Br(1) atom. The Zn(1)-Ga(1) bond length is 2.36 Å. The Zn(1)-Br(1) bond length is 2.36 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Br(1) atom. The Zn(2)-Br(1) bond length is 2.36 Å. Ga(1) is bonded to one Zn(1) and three equivalent Br(1) atoms to form distorted corner-sharing GaZnBr3 trigonal pyramids. All Ga(1)-Br(1) bond lengths are 3.01 Å. Br(1) is bonded in a distorted linear geometry to one Zn(1), one Zn(2), and three equivalent Ga(1) atoms.