data_LaZrHgW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrHgW
_chemical_formula_sum   'La1 Zr1 Hg1 W1'
_cell_volume   89.91
_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  0.33  0.33  0.33  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.56  0.56  0.56  1.0
  W  W2  1  0.78  0.78  0.78  1.0

data_LaZrHgW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrHgW
_chemical_formula_sum   'La3 Zr3 Hg3 W3'
_cell_volume   269.72
_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  0.67  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.44  1.0
  W  W3  3  0.0  0.0  0.22  1.0

La Zr Hg W
La Zr Hg W 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 3 - - - 1 3 - - o 1 3 o - - 1 3 - o - 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
LaZrWHg crystallizes in the trigonal R3m space group. La(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent W(1), and four equivalent Hg(1) atoms. All La(1)-Zr(1) bond lengths are 2.90 Å. All La(1)-W(1) bond lengths are 3.21 Å. There is one shorter (2.74 Å) and three longer (3.21 Å) La(1)-Hg(1) bond lengths. Zr(1) is bonded in a 1-coordinate geometry to three equivalent La(1), four equivalent W(1), and three equivalent Hg(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) Zr(1)-W(1) bond lengths. All Zr(1)-Hg(1) bond lengths are 3.21 Å. W(1) is bonded in a 11-coordinate geometry to three equivalent La(1), four equivalent Zr(1), and four equivalent Hg(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) W(1)-Hg(1) bond lengths. Hg(1) is bonded in a 11-coordinate geometry to four equivalent La(1), three equivalent Zr(1), and four equivalent W(1) atoms.