data_ZrMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   145.66
_cell_angle_beta   128.25
_cell_angle_gamma   63.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoOs2
_chemical_formula_sum   'Zr1 Mo1 Os2'
_cell_volume   65.63
_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  0.0  0.0  0.51  1.0
  Os  Os1  1  0.57  0.0  0.4  1.0
  Os  Os2  1  0.0  0.32  0.12  1.0

data_ZrMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.64
_cell_length_c   5.31
_cell_angle_alpha   115.87
_cell_angle_beta   107.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoOs2
_chemical_formula_sum   'Zr1 Mo1 Os2'
_cell_volume   65.63
_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  Zr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.51  0.51  1.0
  Os  Os2  1  0.0  0.4  0.83  1.0
  Os  Os3  1  0.68  0.8  0.8  1.0

Zr Mo Os Os
Zr Mo Os Os 0 3 o o o 0 2 o o o 1 3 o o + 1 3 o - o 1 2 - o o 2 3 + o + 
ZrMoOs2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Mo(1), one Os(1), and one Os(2) atom. The Zr(1)-Mo(1) bond length is 2.73 Å. The Zr(1)-Os(1) bond length is 2.38 Å. The Zr(1)-Os(2) bond length is 1.22 Å. Mo(1) is bonded in a 4-coordinate geometry to one Zr(1), one Os(1), and two equivalent Os(2) atoms. The Mo(1)-Os(1) bond length is 1.97 Å. There is one shorter (2.05 Å) and one longer (2.23 Å) Mo(1)-Os(2) bond length. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Mo(1) atom. In the second Os site, Os(2) is bonded in a single-bond geometry to one Zr(1) and two equivalent Mo(1) atoms.