data_LaHf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Mg
_chemical_formula_sum   'La1 Hf2 Mg1'
_cell_volume   99.26
_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  0.84  0.84  0.84  1.0
  Hf  Hf0  1  0.51  0.51  0.51  1.0
  Hf  Hf1  1  0.67  0.67  0.67  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_LaHf2Mg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHf2Mg
_chemical_formula_sum   'La3 Hf6 Mg3'
_cell_volume   297.77
_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  0.16  1.0
  Hf  Hf1  3  0.0  0.0  0.33  1.0
  Hf  Hf2  3  0.0  0.0  0.49  1.0
  Mg  Mg3  3  0.0  0.0  0.0  1.0

La Hf Hf Mg
La Hf Hf Mg 0 2 o o o 0 3 + + + 1 2 o o o 
MgLaHf2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to one La(1) atom. The Mg(1)-La(1) bond length is 2.07 Å. La(1) is bonded in a distorted linear geometry to one Mg(1), one Hf(2), and three equivalent Hf(1) atoms. The La(1)-Hf(2) bond length is 2.07 Å. All La(1)-Hf(1) bond lengths are 3.00 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to three equivalent La(1) and one Hf(2) atom to form corner-sharing HfLa3Hf trigonal pyramids. The Hf(1)-Hf(2) bond length is 2.07 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one La(1) and one Hf(1) atom.