data_ZrMo2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Pb
_chemical_formula_sum   'Zr1 Mo2 Pb1'
_cell_volume   83.68
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.74  0.74  0.74  1.0
  Mo  Mo1  1  0.47  0.47  0.47  1.0
  Pb  Pb2  1  0.21  0.21  0.21  1.0

data_ZrMo2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrMo2Pb
_chemical_formula_sum   'Zr3 Mo6 Pb3'
_cell_volume   251.03
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  3  0.0  0.0  0.26  1.0
  Mo  Mo2  3  0.0  0.0  0.53  1.0
  Pb  Pb3  3  0.0  0.0  0.79  1.0

Zr Mo Mo Pb
ZrMo2Pb crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to four equivalent Mo(1), six equivalent Mo(2), and one Pb(1) atom. There are three shorter (2.95 Å) and one longer (3.18 Å) Zr(1)-Mo(1) bond length. There are three shorter (3.29 Å) and three longer (3.68 Å) Zr(1)-Mo(2) bond lengths. The Zr(1)-Pb(1) bond length is 2.49 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to four equivalent Zr(1) and four equivalent Mo(2) atoms. There are three shorter (2.95 Å) and one longer (3.18 Å) Mo(1)-Mo(2) bond length. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to six equivalent Zr(1), four equivalent Mo(1), and four equivalent Pb(1) atoms. There are three shorter (2.95 Å) and one longer (3.18 Å) Mo(2)-Pb(1) bond length. Pb(1) is bonded in a distorted single-bond geometry to one Zr(1) and four equivalent Mo(2) atoms.