data_YMg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Ge
_chemical_formula_sum   'Y1 Mg2 Ge1'
_cell_volume   91.26
_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  Y3  1  0.57  0.57  0.57  1.0
  Mg  Mg1  1  0.36  0.36  0.36  1.0
  Mg  Mg2  1  0.79  0.79  0.79  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_YMg2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMg2Ge
_chemical_formula_sum   'Y3 Mg6 Ge3'
_cell_volume   273.77
_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
  Y  Y0  3  0.0  0.0  0.43  1.0
  Mg  Mg1  3  0.0  0.0  0.21  1.0
  Mg  Mg2  3  0.0  0.0  0.64  1.0
  Ge  Ge3  3  0.0  0.0  0.0  1.0

Y Mg Mg Ge
Mg2YGe is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Y(1) and three equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing MgY4Ge3 trigonal pyramids. There is one shorter (2.64 Å) and three longer (3.27 Å) Mg(1)-Y(1) bond lengths. All Mg(1)-Ge(1) bond lengths are 2.94 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to four equivalent Y(1) and four equivalent Ge(1) atoms. There is one shorter (2.64 Å) and three longer (3.27 Å) Mg(2)-Y(1) bond lengths. There is one shorter (2.64 Å) and three longer (3.27 Å) Mg(2)-Ge(1) bond lengths. Y(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and three equivalent Ge(1) atoms. All Y(1)-Ge(1) bond lengths are 3.14 Å. Ge(1) is bonded in a 10-coordinate geometry to three equivalent Mg(1), four equivalent Mg(2), and three equivalent Y(1) atoms.