data_NaInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaInSe2
_chemical_formula_sum   'Na1 In1 Se2'
_cell_volume   92.35
_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  Na1  1  0.0  0.0  0.0  1.0
  In  In0  1  0.59  0.59  0.59  1.0
  Se  Se2  1  0.38  0.38  0.38  1.0
  Se  Se3  1  0.79  0.79  0.79  1.0

data_NaInSe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaInSe2
_chemical_formula_sum   'Na3 In3 Se6'
_cell_volume   277.05
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  In  In1  3  0.0  0.0  0.41  1.0
  Se  Se2  3  0.0  0.0  0.21  1.0
  Se  Se3  3  0.0  0.0  0.62  1.0

Na In Se Se
NaInSe2 is Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to three equivalent In(1), three equivalent Se(1), and four equivalent Se(2) atoms. All Na(1)-In(1) bond lengths are 3.09 Å. All Na(1)-Se(1) bond lengths are 2.99 Å. There is one shorter (2.56 Å) and three longer (3.33 Å) Na(1)-Se(2) bond lengths. In(1) is bonded in a 2-coordinate geometry to three equivalent Na(1), one Se(1), and one Se(2) atom. The In(1)-Se(1) bond length is 2.56 Å. The In(1)-Se(2) bond length is 2.56 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Na(1) and one In(1) atom to form distorted corner-sharing SeNa3In tetrahedra. In the second Se site, Se(2) is bonded in a distorted linear geometry to four equivalent Na(1) and one In(1) atom.