data_NbPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   144.92
_cell_angle_beta   131.7
_cell_angle_gamma   61.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPt2Se
_chemical_formula_sum   'Nb1 Pt2 Se1'
_cell_volume   65.65
_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
  Nb  Nb0  1  0.0  0.0  0.62  1.0
  Pt  Pt1  1  0.62  0.0  0.16  1.0
  Pt  Pt2  1  0.0  0.2  0.46  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_NbPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.39
_cell_length_c   5.37
_cell_angle_alpha   114.15
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPt2Se
_chemical_formula_sum   'Nb1 Pt2 Se1'
_cell_volume   65.65
_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
  Nb  Nb0  1  0.0  0.62  0.62  1.0
  Pt  Pt1  1  0.0  0.16  0.55  1.0
  Pt  Pt2  1  0.8  0.26  0.26  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Nb Pt Pt Se
NbPt2Se crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 4-coordinate geometry to one Pt(2), two equivalent Pt(1), and one Se(1) atom. The Nb(1)-Pt(2) bond length is 1.84 Å. There is one shorter (1.89 Å) and one longer (2.57 Å) Nb(1)-Pt(1) bond length. The Nb(1)-Se(1) bond length is 2.03 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Pt(2) atom. The Pt(1)-Pt(2) bond length is 1.69 Å. In the second Pt site, Pt(2) is bonded in a 4-coordinate geometry to one Nb(1), one Pt(1), and two equivalent Se(1) atoms. There is one shorter (1.71 Å) and one longer (2.56 Å) Pt(2)-Se(1) bond length. Se(1) is bonded in a 2-coordinate geometry to one Nb(1) and two equivalent Pt(2) atoms.