data_MgZr3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr3Ti
_chemical_formula_sum   'Mg1 Zr3 Ti1'
_cell_volume   127.33
_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  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.52  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.52  1.0
  Zr  Zr3  1  0.52  0.0  0.0  1.0
  Ti  Ti4  1  0.52  0.52  0.52  1.0

data_MgZr3Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZr3Ti
_chemical_formula_sum   'Mg3 Zr9 Ti3'
_cell_volume   382.0
_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  9  0.01  0.51  0.51  1.0
  Ti  Ti2  3  0.0  0.0  0.52  1.0

Mg Zr Zr Zr Ti
Mg Zr Zr Zr Ti 0 3 - o o 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 0 4 - - - 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
MgZr3Ti is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to six equivalent Zr(1) atoms to form MgZr6 octahedra that share corners with six equivalent Mg(1)Zr6 octahedra and faces with eight equivalent Ti(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.44 Å) and three longer (2.59 Å) Mg(1)-Zr(1) bond lengths. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent Ti(1) atoms. There are a spread of Zr(1)-Ti(1) bond distances ranging from 3.45-3.67 Å. Ti(1) is bonded to twelve equivalent Zr(1) atoms to form TiZr12 cuboctahedra that share corners with twelve equivalent Ti(1)Zr12 cuboctahedra, faces with six equivalent Ti(1)Zr12 cuboctahedra, and faces with eight equivalent Mg(1)Zr6 octahedra.