data_Mg3Zr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.06
_cell_length_b   17.06
_cell_length_c   17.06
_cell_angle_alpha   169.63
_cell_angle_beta   169.63
_cell_angle_gamma   14.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr4
_chemical_formula_sum   'Mg3 Zr4'
_cell_volume   160.98
_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
  Mg  Mg1  1  0.0  0.0  0.2  1.0
  Mg  Mg2  1  0.0  0.0  0.63  1.0
  Zr  Zr3  1  0.0  0.0  0.04  1.0
  Zr  Zr4  1  0.0  0.0  0.8  1.0
  Zr  Zr5  1  0.0  0.0  0.46  1.0
  Zr  Zr6  1  0.0  0.0  0.38  1.0

data_Mg3Zr4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   17.06
_cell_angle_alpha   90.0
_cell_angle_beta   97.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Zr4
_chemical_formula_sum   'Mg6 Zr8'
_cell_volume   321.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.13  0.5  0.63  1.0
  Mg  Mg2  2  0.2  0.0  0.2  1.0
  Zr  Zr3  2  0.04  0.0  0.04  1.0
  Zr  Zr4  2  0.3  0.5  0.8  1.0
  Zr  Zr5  2  0.38  0.0  0.38  1.0
  Zr  Zr6  2  0.46  0.0  0.46  1.0

Mg Mg Mg Zr Zr Zr Zr
Mg3Zr4 crystallizes in the monoclinic Cm space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Zr(1) and one Zr(2) atom. The Mg(1)-Zr(1) bond length is 0.65 Å. The Mg(1)-Zr(2) bond length is 3.40 Å. In the second Mg site, Mg(2) is bonded to four equivalent Mg(2), one Zr(1), and one Zr(4) atom to form a mixture of corner and edge-sharing MgMg4Zr2 octahedra. The corner-sharing octahedra are not tilted. All Mg(2)-Mg(2) bond lengths are 3.08 Å. The Mg(2)-Zr(1) bond length is 2.84 Å. The Mg(2)-Zr(4) bond length is 2.96 Å. In the third Mg site, Mg(3) is bonded to four equivalent Mg(3), one Zr(2), and one Zr(3) atom to form MgMg4Zr2 octahedra that share corners with four equivalent Mg(3)Mg4Zr2 octahedra, edges with four equivalent Mg(3)Mg4Zr2 octahedra, and edges with four equivalent Zr(2)Mg2Zr4 octahedra. The corner-sharing octahedra are not tilted. All Mg(3)-Mg(3) bond lengths are 3.08 Å. The Mg(3)-Zr(2) bond length is 2.84 Å. The Mg(3)-Zr(3) bond length is 2.96 Å. In the fourth Mg site, Mg(2) is bonded to four equivalent Mg(2), one Zr(1), and one Zr(4) atom to form a mixture of corner and edge-sharing MgMg4Zr2 octahedra. The corner-sharing octahedra are not tilted. The Mg(2)-Zr(1) bond length is 2.84 Å. The Mg(2)-Zr(4) bond length is 2.96 Å. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Mg(1) and one Mg(2) atom. In the second Zr site, Zr(2) is bonded to one Mg(1), one Mg(3), and four equivalent Zr(2) atoms to form ZrMg2Zr4 octahedra that share corners with four equivalent Zr(2)Mg2Zr4 octahedra, edges with four equivalent Mg(3)Mg4Zr2 octahedra, and edges with four equivalent Zr(2)Mg2Zr4 octahedra. The corner-sharing octahedra are not tilted. The Zr(2)-Mg(1) bond length is 3.40 Å. All Zr(2)-Zr(2) bond lengths are 3.08 Å. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Mg(3) and one Zr(4) atom. The Zr(3)-Zr(4) bond length is 1.41 Å. In the fourth Zr site, Zr(4) is bonded in a distorted single-bond geometry to one Mg(2) and one Zr(3) atom. In the fifth Zr site, Zr(2) is bonded to one Mg(1), one Mg(3), and four equivalent Zr(2) atoms to form ZrMg2Zr4 octahedra that share corners with four equivalent Zr(2)Mg2Zr4 octahedra, edges with four equivalent Mg(3)Mg4Zr2 octahedra, and edges with four equivalent Zr(2)Mg2Zr4 octahedra. The corner-sharing octahedra are not tilted. The Zr(2)-Mg(3) bond length is 2.84 Å.