data_LaHfTiIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfTiIn
_chemical_formula_sum   'La1 Hf1 Ti1 In1'
_cell_volume   94.66
_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  0.62  0.62  0.62  1.0
  Hf  Hf0  1  0.43  0.43  0.43  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.81  0.81  0.81  1.0

data_LaHfTiIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfTiIn
_chemical_formula_sum   'La3 Hf3 Ti3 In3'
_cell_volume   283.99
_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  0.38  1.0
  Hf  Hf1  3  0.0  0.0  0.57  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.19  1.0

La Hf Ti In
La Hf Ti In 0 1 o o o 0 3 o o o 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - - 
LaHfTiIn crystallizes in the trigonal R3m space group. La(1) is bonded in a 5-coordinate geometry to one Hf(1), three equivalent Ti(1), and one In(1) atom. The La(1)-Hf(1) bond length is 2.40 Å. All La(1)-Ti(1) bond lengths are 3.02 Å. The La(1)-In(1) bond length is 2.40 Å. Hf(1) is bonded in a 7-coordinate geometry to one La(1), three equivalent Ti(1), and three equivalent In(1) atoms. All Hf(1)-Ti(1) bond lengths are 3.17 Å. All Hf(1)-In(1) bond lengths are 3.02 Å. Ti(1) is bonded in a 7-coordinate geometry to three equivalent La(1), three equivalent Hf(1), and one In(1) atom. The Ti(1)-In(1) bond length is 2.40 Å. In(1) is bonded in a 5-coordinate geometry to one La(1), three equivalent Hf(1), and one Ti(1) atom.