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   90.96
_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  0.78  0.78  0.78  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.35  0.35  0.35  1.0
  Ge  Ge0  1  0.57  0.57  0.57  1.0

data_YMg2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_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   272.89
_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  0.22  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Mg  Mg2  3  0.0  0.0  0.65  1.0
  Ge  Ge3  3  0.0  0.0  0.43  1.0

Y Mg Mg Ge
Y Mg Mg Ge 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 o o + 0 2 o + o 0 2 + o o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
Mg2YGe crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to three equivalent Mg(2), four equivalent Y(1), and three equivalent Ge(1) atoms. All Mg(1)-Mg(2) bond lengths are 2.93 Å. There is one shorter (2.66 Å) and three longer (3.26 Å) Mg(1)-Y(1) bond lengths. All Mg(1)-Ge(1) bond lengths are 3.15 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to three equivalent Mg(1), three equivalent Y(1), and one Ge(1) atom. All Mg(2)-Y(1) bond lengths are 3.15 Å. The Mg(2)-Ge(1) bond length is 2.66 Å. Y(1) is bonded in a 11-coordinate geometry to three equivalent Mg(2), four equivalent Mg(1), and four equivalent Ge(1) atoms. There is one shorter (2.66 Å) and three longer (3.26 Å) Y(1)-Ge(1) bond lengths. Ge(1) is bonded in a distorted linear geometry to one Mg(2), three equivalent Mg(1), and four equivalent Y(1) atoms.