The compound described by NaOsSe2 crystallizes in the cubic F-43m space group. Na(1) is bonded in a distorted body-centered cubic geometry to four equivalent Os(1), four equivalent Se(2), and six equivalent Se(1) atoms. Os(1) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 14-coordinate geometry to six equivalent Na(1), four equivalent Os(1), and four equivalent Se(2) atoms. In the second Se site, Se(2) is bonded to four equivalent Na(1) and four equivalent Se(1) atoms to form distorted edge-sharing SeNa4Se4 tetrahedra. is represented by the CIF file [CIF]
data_NaOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.681
_cell_length_b   4.681
_cell_length_c   4.681
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   72.545
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Os  Os1  1  0.250  0.250  0.250  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.750  0.750  0.750  1.0
[/CIF]
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The compound described by NaOsSe2 crystallizes in the cubic F-43m space group. Na(1) is bonded in a distorted body-centered cubic geometry to four equivalent Os(1), four equivalent Se(2), and six equivalent Se(1) atoms. Os(1) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 14-coordinate geometry to six equivalent Na(1), four equivalent Os(1), and four equivalent Se(2) atoms. In the second Se site, Se(2) is bonded to four equivalent Na(1) and four equivalent Se(1) atoms to form distorted edge-sharing SeNa4Se4 tetrahedra. is represented by the CIF file [CIF]
data_NaOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.681
_cell_length_b   4.681
_cell_length_c   4.681
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   72.545
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Os  Os1  1  0.250  0.250  0.250  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.750  0.750  0.750  1.0
[/CIF]
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