data_La4TaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4TaCr
_chemical_formula_sum   'La4 Ta1 Cr1'
_cell_volume   169.95
_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  0.5  0.5  0.29  1.0
  La  La2  1  0.5  0.29  0.5  1.0
  La  La3  1  0.29  0.5  0.5  1.0
  La  La4  1  0.29  0.29  0.29  1.0
  Ta  Ta5  1  0.59  0.59  0.59  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_La4TaCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4TaCr
_chemical_formula_sum   'La12 Ta3 Cr3'
_cell_volume   509.85
_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  9  0.14  0.07  0.57  1.0
  La  La1  3  0.0  0.0  0.71  1.0
  Ta  Ta2  3  0.0  0.0  0.41  1.0
  Cr  Cr3  3  0.0  0.0  -0.0  1.0

La La La La Ta Cr
La4TaCr crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(1), two equivalent Ta(1), and two equivalent Cr(1) atoms. The La(1)-La(2) bond length is 2.22 Å. Both La(1)-La(1) bond lengths are 1.28 Å. There is one shorter (2.60 Å) and one longer (3.84 Å) La(1)-Ta(1) bond length. Both La(1)-Cr(1) bond lengths are 3.60 Å. In the second La site, La(2) is bonded in a distorted q6 geometry to three equivalent La(1), three equivalent Ta(1), and three equivalent Cr(1) atoms. All La(2)-Ta(1) bond lengths are 3.62 Å. All La(2)-Cr(1) bond lengths are 3.64 Å. Ta(1) is bonded in a 12-coordinate geometry to three equivalent La(2), six equivalent La(1), and three equivalent Cr(1) atoms. All Ta(1)-Cr(1) bond lengths are 3.75 Å. Cr(1) is bonded to three equivalent La(2), six equivalent La(1), and three equivalent Ta(1) atoms to form distorted face-sharing CrLa9Ta3 cuboctahedra.