The crystal structure described by MgZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Mg(1) is bonded to twelve equivalent Zr(1) atoms to form MgZr12 cuboctahedra that share corners with six equivalent Mg(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Mg4Zr8 cuboctahedra, edges with eighteen equivalent Zr(1)Mg4Zr8 cuboctahedra, faces with eight equivalent Mg(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Mg4Zr8 cuboctahedra. Zr(1) is bonded to four equivalent Mg(1) and eight equivalent Zr(1) atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent Mg(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Mg4Zr8 cuboctahedra, edges with six equivalent Mg(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Mg4Zr8 cuboctahedra, faces with four equivalent Mg(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Mg4Zr8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   5.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   180.394
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  Mg  Mg1  1  0.333  0.667  0.750  1.0
  Zr  Zr2  1  0.169  0.338  0.250  1.0
  Zr  Zr3  1  0.169  0.831  0.250  1.0
  Zr  Zr4  1  0.662  0.831  0.250  1.0
  Zr  Zr5  1  0.338  0.169  0.750  1.0
  Zr  Zr6  1  0.831  0.169  0.750  1.0
  Zr  Zr7  1  0.831  0.662  0.750  1.0
[/CIF]
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The crystal structure described by MgZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Mg(1) is bonded to twelve equivalent Zr(1) atoms to form MgZr12 cuboctahedra that share corners with six equivalent Mg(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Mg4Zr8 cuboctahedra, edges with eighteen equivalent Zr(1)Mg4Zr8 cuboctahedra, faces with eight equivalent Mg(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Mg4Zr8 cuboctahedra. Zr(1) is bonded to four equivalent Mg(1) and eight equivalent Zr(1) atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent Mg(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Mg4Zr8 cuboctahedra, edges with six equivalent Mg(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Mg4Zr8 cuboctahedra, faces with four equivalent Mg(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Mg4Zr8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.352
_cell_length_c   5.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   180.394
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  Mg  Mg1  1  0.333  0.667  0.750  1.0
  Zr  Zr2  1  0.169  0.338  0.250  1.0
  Zr  Zr3  1  0.169  0.831  0.250  1.0
  Zr  Zr4  1  0.662  0.831  0.250  1.0
  Zr  Zr5  1  0.338  0.169  0.750  1.0
  Zr  Zr6  1  0.831  0.169  0.750  1.0
  Zr  Zr7  1  0.831  0.662  0.750  1.0
[/CIF]
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