data_Ni3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   132.48
_cell_angle_beta   132.48
_cell_angle_gamma   69.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Os
_chemical_formula_sum   'Ni3 Os1'
_cell_volume   46.12
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.78  0.0  0.82  1.0
  Ni  Ni2  1  0.0  0.78  0.82  1.0
  Os  Os3  1  0.0  0.0  0.63  1.0

data_Ni3Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   124.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni3Os
_chemical_formula_sum   'Ni6 Os2'
_cell_volume   92.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  4  0.11  0.11  0.04  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.63  1.0

Ni Ni Ni Os
Ni Ni Ni Os 0 1 - o - 0 2 o - - 0 3 o o - 1 3 + o o 2 3 o + o 
OsNi3 crystallizes in the monoclinic Cm space group. Os(1) is bonded in a 6-coordinate geometry to two equivalent Ni(1) and four equivalent Ni(2) atoms. There is one shorter (1.62 Å) and one longer (2.80 Å) Os(1)-Ni(1) bond length. There are two shorter (1.63 Å) and two longer (2.97 Å) Os(1)-Ni(2) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted water-like geometry to two equivalent Os(1) and two equivalent Ni(2) atoms. Both Ni(1)-Ni(2) bond lengths are 0.73 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to two equivalent Os(1) and one Ni(1) atom.