data_YMgTiTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgTiTl
_chemical_formula_sum   'Y1 Mg1 Ti1 Tl1'
_cell_volume   94.27
_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
  Y  Y3  1  0.42  0.42  0.42  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.61  0.61  0.61  1.0
  Tl  Tl2  1  0.81  0.81  0.81  1.0

data_YMgTiTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMgTiTl
_chemical_formula_sum   'Y3 Mg3 Ti3 Tl3'
_cell_volume   282.81
_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
  Y  Y0  3  0.0  0.0  0.58  1.0
  Mg  Mg1  3  0.0  0.0  1.0  1.0
  Ti  Ti2  3  0.0  0.0  0.39  1.0
  Tl  Tl3  3  0.0  0.0  0.19  1.0

Y Mg Ti Tl
Y Mg Ti Tl 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 0 2 o o o 1 3 - - - 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o o o 
MgYTiTl crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Mg(1)-Tl(1) bond length is 2.43 Å. Y(1) is bonded in a 1-coordinate geometry to one Ti(1) and three equivalent Tl(1) atoms. The Y(1)-Ti(1) bond length is 2.43 Å. All Y(1)-Tl(1) bond lengths are 3.03 Å. Ti(1) is bonded in a 2-coordinate geometry to one Y(1) and one Tl(1) atom. The Ti(1)-Tl(1) bond length is 2.43 Å. Tl(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Y(1), and one Ti(1) atom.