data_GaSe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSe4Cl
_chemical_formula_sum   'Ga1 Se4 Cl1'
_cell_volume   134.33
_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  Ga1  1  0.03  0.03  0.03  1.0
  Se  Se2  1  0.05  0.05  0.08  1.0
  Se  Se3  1  0.05  0.08  0.05  1.0
  Se  Se4  1  0.08  0.05  0.05  1.0
  Se  Se5  1  0.08  0.08  0.08  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_GaSe4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   14.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaSe4Cl
_chemical_formula_sum   'Ga3 Se12 Cl3'
_cell_volume   402.98
_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
  Ga  Ga0  3  0.0  0.0  0.97  1.0
  Se  Se1  9  0.01  0.03  0.94  1.0
  Se  Se2  3  0.0  0.0  0.92  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ga Se Se Se Se Cl
Ga Se Se Se Se Cl 0 5 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
GaSe4Cl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three GaSe4Cl clusters. Ga(1) is bonded in a distorted single-bond geometry to three equivalent Se(1) and one Cl(1) atom. All Ga(1)-Se(1) bond lengths are 0.39 Å. The Ga(1)-Cl(1) bond length is 0.46 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Ga(1), one Se(2), and two equivalent Se(1) atoms. The Se(1)-Se(2) bond length is 0.39 Å. Both Se(1)-Se(1) bond lengths are 0.23 Å. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to three equivalent Se(1) atoms. Cl(1) is bonded in a single-bond geometry to one Ga(1) atom.