data_MgTaGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaGa4
_chemical_formula_sum   'Mg1 Ta1 Ga4'
_cell_volume   100.38
_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  Mg4  1  0.0  0.0  0.0  1.0
  Ta  Ta5  1  0.84  0.84  0.84  1.0
  Ga  Ga0  1  0.77  0.77  0.61  1.0
  Ga  Ga1  1  0.77  0.61  0.77  1.0
  Ga  Ga2  1  0.61  0.77  0.77  1.0
  Ga  Ga3  1  0.61  0.61  0.61  1.0

data_MgTaGa4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTaGa4
_chemical_formula_sum   'Mg3 Ta3 Ga12'
_cell_volume   301.14
_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
  Ta  Ta1  3  0.0  0.0  0.16  1.0
  Ga  Ga2  9  0.1  0.05  0.29  1.0
  Ga  Ga3  3  0.0  0.0  0.39  1.0

Mg Ta Ga Ga Ga Ga
Mg Ta Ga Ga Ga Ga 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
MgTaGa4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted tetrahedral geometry to one Ta(1) and three equivalent Ga(1) atoms. The Mg(1)-Ta(1) bond length is 1.99 Å. All Mg(1)-Ga(1) bond lengths are 2.61 Å. Ta(1) is bonded in a 4-coordinate geometry to one Mg(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. All Ta(1)-Ga(1) bond lengths are 1.72 Å. All Ta(1)-Ga(2) bond lengths are 3.27 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Ga(1) atoms. All Ga(2)-Ga(1) bond lengths are 1.42 Å. In the second Ga site, Ga(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ta(1), one Ga(2), and two equivalent Ga(1) atoms. Both Ga(1)-Ga(1) bond lengths are 0.82 Å.