data_La4TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4TaCl
_chemical_formula_sum   'La4 Ta1 Cl1'
_cell_volume   182.97
_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  0.61  0.61  0.41  1.0
  La  La2  1  0.61  0.41  0.61  1.0
  La  La3  1  0.41  0.61  0.61  1.0
  La  La4  1  0.41  0.41  0.41  1.0
  Ta  Ta5  1  0.76  0.76  0.76  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_La4TaCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4TaCl
_chemical_formula_sum   'La12 Ta3 Cl3'
_cell_volume   548.9
_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  0.13  0.07  0.46  1.0
  La  La1  3  0.0  0.0  0.59  1.0
  Ta  Ta2  3  0.0  0.0  0.24  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

La La La La Ta Cl
La La La La Ta Cl 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 4 o o - 0 5 + + o 1 2 o o o 1 3 o o o 1 4 o o o 1 4 o - o 1 5 + o + 2 3 o o o 2 4 o o o 2 4 - o o 2 5 o + + 3 4 o o - 3 4 o - o 3 4 - o o 3 5 + o o 3 5 o + o 3 5 o o + 4 5 + o + 4 5 o + + 4 5 + + o 4 5 + + + 
La4TaCl crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), two equivalent Ta(1), and one Cl(1) atom. The La(1)-La(2) bond length is 2.19 Å. Both La(1)-La(1) bond lengths are 1.27 Å. There is one shorter (3.44 Å) and one longer (3.51 Å) La(1)-Ta(1) bond length. The La(1)-Cl(1) bond length is 3.56 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Ta(1), and three equivalent Cl(1) atoms. All La(2)-Ta(1) bond lengths are 3.69 Å. All La(2)-Cl(1) bond lengths are 3.85 Å. Ta(1) is bonded in a 9-coordinate geometry to three equivalent La(2) and six equivalent La(1) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent La(1) and three equivalent La(2) atoms.