data_LaCuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuCl
_chemical_formula_sum   'La1 Cu1 Cl1'
_cell_volume   76.33
_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  0.37  0.37  0.37  1.0
  Cu  Cu1  1  0.68  0.68  0.68  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_LaCuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCuCl
_chemical_formula_sum   'La3 Cu3 Cl3'
_cell_volume   228.98
_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  0.63  1.0
  Cu  Cu1  3  0.0  0.0  0.32  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

La Cu Cl
La Cu Cl 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 
LaCuCl is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Cu(1) and three equivalent Cl(1) atoms to form distorted LaCu4Cl3 hexagonal pyramids that share corners with three equivalent Cu(1)La4Cl3 hexagonal pyramids, corners with six equivalent La(1)Cu4Cl3 hexagonal pyramids, edges with three equivalent Cu(1)La4Cl3 hexagonal pyramids, and edges with six equivalent La(1)Cu4Cl3 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.69 Å) La(1)-Cu(1) bond length. All La(1)-Cl(1) bond lengths are 2.78 Å. Cu(1) is bonded to four equivalent La(1) and three equivalent Cl(1) atoms to form distorted CuLa4Cl3 hexagonal pyramids that share corners with three equivalent La(1)Cu4Cl3 hexagonal pyramids, corners with six equivalent Cu(1)La4Cl3 hexagonal pyramids, edges with three equivalent La(1)Cu4Cl3 hexagonal pyramids, and edges with six equivalent Cu(1)La4Cl3 hexagonal pyramids. All Cu(1)-Cl(1) bond lengths are 2.76 Å. Cl(1) is bonded in a hexagonal planar geometry to three equivalent La(1) and three equivalent Cu(1) atoms.