data_Sn2WSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2WSe
_chemical_formula_sum   'Sn2 W1 Se1'
_cell_volume   83.58
_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
  Sn  Sn1  1  0.74  0.74  0.74  1.0
  Sn  Sn2  1  0.21  0.21  0.21  1.0
  W  W3  1  0.47  0.47  0.47  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Sn2WSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn2WSe
_chemical_formula_sum   'Sn6 W3 Se3'
_cell_volume   250.73
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sn  Sn0  3  0.0  0.0  0.26  1.0
  Sn  Sn1  3  0.0  0.0  0.79  1.0
  W  W2  3  0.0  0.0  0.53  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Sn Sn W Se
WSn2Se is Heusler structured and crystallizes in the trigonal R3m space group. W(1) is bonded in a 11-coordinate geometry to four equivalent Sn(1), four equivalent Sn(2), and three equivalent Se(1) atoms. There are three shorter (2.95 Å) and one longer (3.18 Å) W(1)-Sn(1) bond length. There are three shorter (2.95 Å) and one longer (3.18 Å) W(1)-Sn(2) bond length. All W(1)-Se(1) bond lengths are 3.28 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted body-centered cubic geometry to four equivalent W(1) and four equivalent Se(1) atoms. There are three shorter (2.95 Å) and one longer (3.18 Å) Sn(1)-Se(1) bond length. In the second Sn site, Sn(2) is bonded in a 1-coordinate geometry to four equivalent W(1) and one Se(1) atom. The Sn(2)-Se(1) bond length is 2.47 Å. Se(1) is bonded in a 1-coordinate geometry to three equivalent W(1), one Sn(2), and four equivalent Sn(1) atoms.