data_GaAgB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAgB4
_chemical_formula_sum   'Ga1 Ag1 B4'
_cell_volume   64.25
_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  Ga5  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.77  0.77  0.77  1.0
  B  B1  1  0.23  0.23  0.23  1.0
  B  B2  1  0.13  0.23  0.13  1.0
  B  B3  1  0.23  0.13  0.13  1.0
  B  B4  1  0.13  0.13  0.23  1.0

data_GaAgB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaAgB4
_chemical_formula_sum   'Ga3 Ag3 B12'
_cell_volume   192.76
_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  0.0  1.0
  Ag  Ag1  3  0.0  0.0  0.23  1.0
  B  B2  9  0.03  0.06  0.84  1.0
  B  B3  3  0.0  0.0  0.77  1.0

Ga Ag B B B B
AgGaB4 crystallizes in the trigonal R3m space group. Ag(1) is bonded in a 7-coordinate geometry to four equivalent Ga(1) and three equivalent B(2) atoms. There is one shorter (2.55 Å) and three longer (2.83 Å) Ag(1)-Ga(1) bond lengths. All Ag(1)-B(2) bond lengths are 2.44 Å. Ga(1) is bonded in a 4-coordinate geometry to four equivalent Ag(1) and three equivalent B(2) atoms. All Ga(1)-B(2) bond lengths are 1.81 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to three equivalent B(2) atoms. All B(1)-B(2) bond lengths are 0.75 Å. In the second B site, B(2) is bonded in a 2-coordinate geometry to one Ag(1), one Ga(1), one B(1), and two equivalent B(2) atoms. Both B(2)-B(2) bond lengths are 0.43 Å.