data_MgZrTlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrTlCu
_chemical_formula_sum   'Mg1 Zr1 Tl1 Cu1'
_cell_volume   79.3
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.41  0.41  0.41  1.0
  Tl  Tl2  1  0.11  0.11  0.11  1.0
  Cu  Cu0  1  0.7  0.7  0.7  1.0

data_MgZrTlCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZrTlCu
_chemical_formula_sum   'Mg3 Zr3 Tl3 Cu3'
_cell_volume   237.89
_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
  Zr  Zr1  3  0.0  0.0  0.59  1.0
  Tl  Tl2  3  0.0  0.0  0.89  1.0
  Cu  Cu3  3  0.0  0.0  0.3  1.0

Mg Zr Tl Cu
Mg Zr Tl Cu 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - - 2 3 - o - 2 3 - - o 
MgZrCuTl crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to three equivalent Zr(1), four equivalent Cu(1), and one Tl(1) atom. All Mg(1)-Zr(1) bond lengths are 2.93 Å. There are three shorter (2.82 Å) and one longer (3.49 Å) Mg(1)-Cu(1) bond length. The Mg(1)-Tl(1) bond length is 1.36 Å. Zr(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Cu(1), and four equivalent Tl(1) atoms. There are three shorter (2.82 Å) and one longer (3.49 Å) Zr(1)-Cu(1) bond length. There are three shorter (2.82 Å) and one longer (3.49 Å) Zr(1)-Tl(1) bond length. Cu(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), four equivalent Zr(1), and three equivalent Tl(1) atoms. All Cu(1)-Tl(1) bond lengths are 2.93 Å. Tl(1) is bonded in a single-bond geometry to one Mg(1), four equivalent Zr(1), and three equivalent Cu(1) atoms.