data_YZrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   146.21
_cell_angle_beta   129.63
_cell_angle_gamma   62.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrMo2
_chemical_formula_sum   'Y1 Zr1 Mo2'
_cell_volume   83.03
_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
  Y  Y2  1  0.0  0.0  0.86  1.0
  Zr  Zr3  1  0.0  0.47  0.6  1.0
  Mo  Mo0  1  0.0  0.0  0.3  1.0
  Mo  Mo1  1  0.69  0.0  0.18  1.0

data_YZrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.94
_cell_length_c   5.81
_cell_angle_alpha   115.18
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrMo2
_chemical_formula_sum   'Y1 Zr1 Mo2'
_cell_volume   83.03
_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
  Y  Y0  1  0.0  0.86  0.86  1.0
  Zr  Zr1  1  0.53  0.13  0.13  1.0
  Mo  Mo2  1  0.0  0.18  0.49  1.0
  Mo  Mo3  1  0.0  0.3  0.3  1.0

Y Zr Mo Mo
Y Zr Mo Mo 0 1 o - o 1 2 o o o 2 3 - o o 
YZrMo2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. There is one shorter (2.00 Å) and one longer (2.53 Å) Y(1)-Zr(1) bond length. There is one shorter (2.56 Å) and one longer (3.25 Å) Y(1)-Mo(1) bond length. There is one shorter (3.13 Å) and one longer (3.15 Å) Y(1)-Mo(2) bond length. Zr(1) is bonded in a 1-coordinate geometry to two equivalent Y(1), one Mo(2), and two equivalent Mo(1) atoms. The Zr(1)-Mo(2) bond length is 2.15 Å. There is one shorter (1.61 Å) and one longer (2.28 Å) Zr(1)-Mo(1) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to two equivalent Y(1), two equivalent Zr(1), and one Mo(2) atom. The Mo(1)-Mo(2) bond length is 1.47 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to two equivalent Y(1), one Zr(1), and one Mo(1) atom.