data_LaCrPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrPt
_chemical_formula_sum   'La1 Cr1 Pt1'
_cell_volume   80.53
_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  0.71  0.71  0.71  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.43  0.43  0.43  1.0

data_LaCrPt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCrPt
_chemical_formula_sum   'La3 Cr3 Pt3'
_cell_volume   241.6
_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  0.29  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Pt  Pt2  3  0.0  0.0  0.57  1.0

La Cr Pt
La Cr Pt 0 2 o o + 0 2 o + o 0 2 + o o 0 2 o o o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 - o o 1 2 o - o 1 2 o o - 
LaCrPt is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Cr(1) and four equivalent Pt(1) atoms to form distorted LaCr4Pt4 hexagonal bipyramids that share corners with six equivalent Cr(1)La4Pt3 hexagonal pyramids, edges with twelve equivalent La(1)Cr4Pt4 hexagonal bipyramids, and edges with three equivalent Cr(1)La4Pt3 hexagonal pyramids. There are three shorter (2.85 Å) and one longer (3.40 Å) La(1)-Cr(1) bond length. There are three shorter (2.85 Å) and one longer (3.40 Å) La(1)-Pt(1) bond length. Cr(1) is bonded to four equivalent La(1) and three equivalent Pt(1) atoms to form distorted CrLa4Pt3 hexagonal pyramids that share corners with six equivalent La(1)Cr4Pt4 hexagonal bipyramids, corners with six equivalent Cr(1)La4Pt3 hexagonal pyramids, edges with three equivalent La(1)Cr4Pt4 hexagonal bipyramids, and edges with six equivalent Cr(1)La4Pt3 hexagonal pyramids. All Cr(1)-Pt(1) bond lengths are 3.01 Å. Pt(1) is bonded in a 7-coordinate geometry to four equivalent La(1) and three equivalent Cr(1) atoms.