The material described by NbSeI crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Se(1), two equivalent Se(2), one I(1), and two equivalent I(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(1), one I(2), and two equivalent I(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbSeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.759
_cell_length_b   7.836
_cell_length_c   7.759
_cell_angle_alpha   59.673
_cell_angle_beta   59.064
_cell_angle_gamma   59.673
_symmetry_Int_Tables_number   1
_cell_volume   329.567
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.401  0.398  0.401  1.0
  Nb  Nb1  1  0.401  0.800  0.401  1.0
  Nb  Nb2  1  0.787  0.400  0.413  1.0
  Nb  Nb3  1  0.413  0.400  0.787  1.0
  Se  Se4  1  0.629  0.103  0.629  1.0
  Se  Se5  1  0.629  0.629  0.112  1.0
  Se  Se6  1  0.112  0.629  0.629  1.0
  Se  Se7  1  0.629  0.640  0.629  1.0
  I  I8  1  0.129  0.129  0.129  1.0
  I  I9  1  0.618  0.129  0.124  1.0
  I  I10  1  0.129  0.614  0.129  1.0
  I  I11  1  0.124  0.129  0.618  1.0
[/CIF]
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The material described by NbSeI crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Se(1), two equivalent Se(2), one I(1), and two equivalent I(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(1), one I(2), and two equivalent I(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbSeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.759
_cell_length_b   7.836
_cell_length_c   7.759
_cell_angle_alpha   59.673
_cell_angle_beta   59.064
_cell_angle_gamma   59.673
_symmetry_Int_Tables_number   1
_cell_volume   329.567
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.401  0.398  0.401  1.0
  Nb  Nb1  1  0.401  0.800  0.401  1.0
  Nb  Nb2  1  0.787  0.400  0.413  1.0
  Nb  Nb3  1  0.413  0.400  0.787  1.0
  Se  Se4  1  0.629  0.103  0.629  1.0
  Se  Se5  1  0.629  0.629  0.112  1.0
  Se  Se6  1  0.112  0.629  0.629  1.0
  Se  Se7  1  0.629  0.640  0.629  1.0
  I  I8  1  0.129  0.129  0.129  1.0
  I  I9  1  0.618  0.129  0.124  1.0
  I  I10  1  0.129  0.614  0.129  1.0
  I  I11  1  0.124  0.129  0.618  1.0
[/CIF]
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