data_LaHfZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfZrIn
_chemical_formula_sum   'La1 Hf1 Zr1 In1'
_cell_volume   100.9
_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  0.85  0.85  0.85  1.0
  Hf  Hf0  1  0.54  0.54  0.54  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.7  0.7  0.7  1.0

data_LaHfZrIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfZrIn
_chemical_formula_sum   'La3 Hf3 Zr3 In3'
_cell_volume   302.71
_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  0.15  1.0
  Hf  Hf1  3  0.0  0.0  0.46  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.3  1.0

La Hf Zr In
La Hf Zr In 0 3 o o o 0 2 + + + 1 3 o o o 
LaHfZrIn crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted linear geometry to one Zr(1) and one In(1) atom. The La(1)-Zr(1) bond length is 1.95 Å. The La(1)-In(1) bond length is 1.95 Å. Hf(1) is bonded in a distorted single-bond geometry to one In(1) atom. The Hf(1)-In(1) bond length is 1.95 Å. Zr(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent In(1) atoms. All Zr(1)-In(1) bond lengths are 3.04 Å. In(1) is bonded in a distorted linear geometry to one La(1), one Hf(1), and three equivalent Zr(1) atoms.