data_MgZr3Re
_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   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr3Re
_chemical_formula_sum   'Mg1 Zr3 Re1'
_cell_volume   133.32
_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  Zr2  1  0.55  0.0  0.55  1.0
  Zr  Zr3  1  0.55  0.55  0.0  1.0
  Zr  Zr4  1  0.0  0.55  0.55  1.0
  Re  Re0  1  0.55  0.55  0.55  1.0

data_MgZr3Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZr3Re
_chemical_formula_sum   'Mg3 Zr9 Re3'
_cell_volume   399.95
_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  0.18  0.37  0.37  1.0
  Re  Re2  3  0.0  0.0  0.55  1.0

Mg Zr Zr Zr Re
Mg Zr Zr Zr Re 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o - o 2 4 o o - 3 4 - o o 
MgZr3Re is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 9-coordinate geometry to nine equivalent Zr(1) atoms. There are three shorter (3.22 Å) and six longer (3.63 Å) Mg(1)-Zr(1) bond lengths. Zr(1) is bonded in a distorted linear geometry to three equivalent Mg(1) and two equivalent Re(1) atoms. There is one shorter (2.28 Å) and one longer (2.83 Å) Zr(1)-Re(1) bond length. Re(1) is bonded to six equivalent Zr(1) atoms to form corner-sharing ReZr6 octahedra. The corner-sharing octahedra are not tilted.