data_LaHfMgZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfMgZn
_chemical_formula_sum   'La1 Hf1 Mg1 Zn1'
_cell_volume   96.14
_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  0.64  0.64  0.64  1.0
  Hf  Hf0  1  0.82  0.82  0.82  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.45  0.45  0.45  1.0

data_LaHfMgZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfMgZn
_chemical_formula_sum   'La3 Hf3 Mg3 Zn3'
_cell_volume   288.41
_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  0.36  1.0
  Hf  Hf1  3  0.0  0.0  0.18  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Zn  Zn3  3  0.0  0.0  0.55  1.0

La Hf Mg Zn
La Hf Mg Zn 0 3 o o o 0 1 o o o 1 2 + + + 
MgLaHfZn crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 4-coordinate geometry to three equivalent La(1) and one Hf(1) atom. All Mg(1)-La(1) bond lengths are 2.99 Å. The Mg(1)-Hf(1) bond length is 2.29 Å. La(1) is bonded in a distorted linear geometry to three equivalent Mg(1), one Hf(1), and one Zn(1) atom. The La(1)-Hf(1) bond length is 2.29 Å. The La(1)-Zn(1) bond length is 2.29 Å. Hf(1) is bonded to one Mg(1), one La(1), and three equivalent Zn(1) atoms to form distorted corner-sharing HfLaMgZn3 trigonal bipyramids. All Hf(1)-Zn(1) bond lengths are 2.99 Å. Zn(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Hf(1) atoms.