data_Sc2OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2OsSe
_chemical_formula_sum   'Sc2 Os1 Se1'
_cell_volume   73.23
_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
  Sc  Sc1  1  0.65  0.65  0.96  1.0
  Sc  Sc2  1  0.65  0.65  0.81  1.0
  Os  Os0  1  0.0  0.0  0.38  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Sc2OsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2OsSe
_chemical_formula_sum   'Sc4 Os2 Se2'
_cell_volume   146.45
_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
  Sc  Sc0  2  0.15  0.5  0.81  1.0
  Sc  Sc1  2  0.15  0.5  0.96  1.0
  Os  Os2  2  0.0  0.0  0.38  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Sc Sc Os Se
Sc Sc Os Se 0 1 o o o 0 2 + + + 0 3 + + + 1 2 + + o 2 2 + o o 2 2 o + o 2 3 o o o 
Sc2OsSe crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Sc(2) and three equivalent Se(1) atoms. The Sc(1)-Sc(2) bond length is 1.02 Å. There is one shorter (1.68 Å) and two longer (2.44 Å) Sc(1)-Se(1) bond lengths. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Sc(1) and one Os(1) atom. The Sc(2)-Os(1) bond length is 3.31 Å. Os(1) is bonded in a 2-coordinate geometry to one Sc(2) and one Se(1) atom. The Os(1)-Se(1) bond length is 2.58 Å. Se(1) is bonded in a distorted single-bond geometry to three equivalent Sc(1) and one Os(1) atom.