data_YMgZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgZr2
_chemical_formula_sum   'Y1 Mg1 Zr2'
_cell_volume   100.46
_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
  Y  Y1  1  0.65  0.65  0.93  1.0
  Mg  Mg0  1  0.0  0.0  0.48  1.0
  Zr  Zr2  1  0.0  0.0  0.14  1.0
  Zr  Zr3  1  0.65  0.65  0.27  1.0

data_YMgZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMgZr2
_chemical_formula_sum   'Y2 Mg2 Zr4'
_cell_volume   200.92
_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
  Y  Y0  2  0.15  0.5  0.93  1.0
  Mg  Mg1  2  0.0  0.0  0.48  1.0
  Zr  Zr2  2  0.0  0.0  0.14  1.0
  Zr  Zr3  2  0.15  0.5  0.27  1.0

Y Mg Zr Zr
Y Mg Zr Zr 0 2 o + + 0 2 + o + 0 2 + + + 0 0 + o o 0 0 o + o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 - - o 
MgYZr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgYZr2 clusters. Mg(1) is bonded in a distorted single-bond geometry to one Zr(2) atom. The Mg(1)-Zr(2) bond length is 2.48 Å. Y(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. The Y(1)-Zr(1) bond length is 2.51 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted L-shaped geometry to one Y(1) and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 2.07 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Mg(1) and one Zr(1) atom.