data_NaYTlGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYTlGa
_chemical_formula_sum   'Na1 Y1 Tl1 Ga1'
_cell_volume   98.77
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.83  0.83  0.83  1.0
  Tl  Tl2  1  0.5  0.5  0.5  1.0
  Ga  Ga0  1  0.67  0.67  0.67  1.0

data_NaYTlGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaYTlGa
_chemical_formula_sum   'Na3 Y3 Tl3 Ga3'
_cell_volume   296.31
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.17  1.0
  Tl  Tl2  3  0.0  0.0  0.5  1.0
  Ga  Ga3  3  0.0  0.0  0.33  1.0

Na Y Tl Ga
NaYTlGa crystallizes in the trigonal R3m space group. Na(1) is bonded to one Y(1) and three equivalent Ga(1) atoms to form distorted NaYGa3 trigonal pyramids that share  a cornercorner with one Ga(1)Na3YTl trigonal bipyramid and corners with six equivalent Na(1)YGa3 trigonal pyramids. The Na(1)-Y(1) bond length is 2.10 Å. All Na(1)-Ga(1) bond lengths are 3.00 Å. Y(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Tl(1), and one Ga(1) atom. All Y(1)-Tl(1) bond lengths are 3.00 Å. The Y(1)-Ga(1) bond length is 2.10 Å. Tl(1) is bonded in a 4-coordinate geometry to three equivalent Y(1) and one Ga(1) atom. The Tl(1)-Ga(1) bond length is 2.10 Å. Ga(1) is bonded to three equivalent Na(1), one Y(1), and one Tl(1) atom to form distorted GaNa3YTl trigonal bipyramids that share corners with six equivalent Ga(1)Na3YTl trigonal bipyramids and  a cornercorner with one Na(1)YGa3 trigonal pyramid.