data_Zr2OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2OsSe
_chemical_formula_sum   'Zr2 Os1 Se1'
_cell_volume   75.73
_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  Zr2  1  0.61  0.61  0.94  1.0
  Zr  Zr3  1  0.61  0.61  0.32  1.0
  Os  Os0  1  0.0  0.0  0.63  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zr2OsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2OsSe
_chemical_formula_sum   'Zr4 Os2 Se2'
_cell_volume   151.45
_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
  Zr  Zr0  2  0.11  0.5  0.32  1.0
  Zr  Zr1  2  0.11  0.5  0.94  1.0
  Os  Os2  2  0.0  0.0  0.63  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Zr Zr Os Se
Zr2OsSe crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(2), four equivalent Os(1), and one Se(1) atom. The Zr(1)-Zr(2) bond length is 2.81 Å. There are a spread of Zr(1)-Os(1) bond distances ranging from 2.84-3.58 Å. The Zr(1)-Se(1) bond length is 1.82 Å. In the second Zr site, Zr(2) is bonded in a 13-coordinate geometry to one Zr(1), four equivalent Zr(2), four equivalent Os(1), and four equivalent Se(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.23 Å. There are a spread of Zr(2)-Os(1) bond distances ranging from 2.84-3.58 Å. There are a spread of Zr(2)-Se(1) bond distances ranging from 2.93-3.66 Å. Os(1) is bonded in a 13-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), four equivalent Os(1), and one Se(1) atom. All Os(1)-Os(1) bond lengths are 3.23 Å. The Os(1)-Se(1) bond length is 2.69 Å. Se(1) is bonded in a 1-coordinate geometry to one Zr(1), four equivalent Zr(2), and one Os(1) atom.