data_LaAgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAgGe
_chemical_formula_sum   'La1 Ag1 Ge1'
_cell_volume   78.5
_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  La2  1  0.4  0.4  0.4  1.0
  Ag  Ag0  1  0.7  0.7  0.7  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0

data_LaAgGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaAgGe
_chemical_formula_sum   'La3 Ag3 Ge3'
_cell_volume   235.5
_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  0.6  1.0
  Ag  Ag1  3  0.0  0.0  0.3  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0

La Ag Ge
La Ag Ge 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 
LaAgGe is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Ag(1) and three equivalent Ge(1) atoms to form distorted LaAg4Ge3 hexagonal pyramids that share corners with three equivalent Ag(1)La4Ge3 hexagonal pyramids, corners with six equivalent La(1)Ag4Ge3 hexagonal pyramids, edges with three equivalent Ag(1)La4Ge3 hexagonal pyramids, and edges with six equivalent La(1)Ag4Ge3 hexagonal pyramids. There are three shorter (2.80 Å) and one longer (3.54 Å) La(1)-Ag(1) bond length. All La(1)-Ge(1) bond lengths are 2.88 Å. Ag(1) is bonded to four equivalent La(1) and three equivalent Ge(1) atoms to form distorted AgLa4Ge3 hexagonal pyramids that share corners with three equivalent La(1)Ag4Ge3 hexagonal pyramids, corners with six equivalent Ag(1)La4Ge3 hexagonal pyramids, edges with three equivalent La(1)Ag4Ge3 hexagonal pyramids, and edges with six equivalent Ag(1)La4Ge3 hexagonal pyramids. All Ag(1)-Ge(1) bond lengths are 2.80 Å. Ge(1) is bonded in a distorted hexagonal planar geometry to three equivalent La(1) and three equivalent Ag(1) atoms.