data_LaSi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Ge
_chemical_formula_sum   'La1 Si2 Ge1'
_cell_volume   87.24
_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
  La  La1  1  0.52  0.52  0.52  1.0
  Si  Si2  1  0.76  0.76  0.76  1.0
  Si  Si3  1  0.28  0.28  0.28  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_LaSi2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaSi2Ge
_chemical_formula_sum   'La3 Si6 Ge3'
_cell_volume   261.71
_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
  La  La0  3  0.0  0.0  0.48  1.0
  Si  Si1  3  0.0  0.0  0.24  1.0
  Si  Si2  3  0.0  0.0  0.72  1.0
  Ge  Ge3  3  0.0  0.0  0.0  1.0

La Si Si Ge
La Si Si Ge 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 + o + 1 3 o + + 1 3 + + o 1 3 + + + 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
LaGeSi2 is Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ge(1), four equivalent Si(1), and four equivalent Si(2) atoms. There are three shorter (3.38 Å) and three longer (3.67 Å) La(1)-Ge(1) bond lengths. There is one shorter (2.93 Å) and three longer (3.09 Å) La(1)-Si(1) bond lengths. There is one shorter (2.93 Å) and three longer (3.09 Å) La(1)-Si(2) bond lengths. Ge(1) is bonded in a 13-coordinate geometry to six equivalent La(1), three equivalent Si(2), and four equivalent Si(1) atoms. All Ge(1)-Si(2) bond lengths are 2.95 Å. There is one shorter (2.93 Å) and three longer (3.09 Å) Ge(1)-Si(1) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to four equivalent La(1) and four equivalent Ge(1) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to four equivalent La(1) and three equivalent Ge(1) atoms.