data_MgBe4Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe4Ga
_chemical_formula_sum   'Mg1 Be4 Ga1'
_cell_volume   67.26
_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
  Mg  Mg5  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.04  0.04  0.41  1.0
  Be  Be1  1  0.04  0.41  0.04  1.0
  Be  Be2  1  0.41  0.04  0.04  1.0
  Be  Be3  1  0.41  0.41  0.41  1.0
  Ga  Ga4  1  0.84  0.84  0.84  1.0

data_MgBe4Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgBe4Ga
_chemical_formula_sum   'Mg3 Be12 Ga3'
_cell_volume   201.77
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Be  Be1  9  0.09  0.54  0.5  1.0
  Be  Be2  3  0.0  0.0  0.59  1.0
  Ga  Ga3  3  0.0  0.0  0.16  1.0

Mg Be Be Be Be Ga
Mg Be Be Be Be Ga 0 5 - - - 0 3 o o o 0 2 o o o 0 1 o o o 0 4 o o - 0 4 o - o 0 4 - o o 1 5 - - o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 5 - o - 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 3 5 o - - 3 4 o o o 3 4 o o - 3 4 o - o 4 5 - o o 4 5 o - o 4 5 o o - 
MgBe4Ga crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to three equivalent Be(2) and one Ga(1) atom. All Mg(1)-Be(2) bond lengths are 2.78 Å. The Mg(1)-Ga(1) bond length is 1.77 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to two equivalent Be(2) and one Ga(1) atom. Both Be(1)-Be(2) bond lengths are 2.50 Å. The Be(1)-Ga(1) bond length is 1.66 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1) and six equivalent Be(1) atoms. Ga(1) is bonded in a trigonal pyramidal geometry to one Mg(1) and three equivalent Be(1) atoms.