data_AsPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPtSe2
_chemical_formula_sum   'As1 Pt1 Se2'
_cell_volume   74.0
_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
  As  As0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.42  1.0
  Se  Se2  1  0.64  0.64  0.03  1.0
  Se  Se3  1  0.64  0.64  0.81  1.0

data_AsPtSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AsPtSe2
_chemical_formula_sum   'As2 Pt2 Se4'
_cell_volume   148.0
_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
  As  As0  2  0.0  0.0  0.0  1.0
  Pt  Pt1  2  0.0  0.0  0.42  1.0
  Se  Se2  2  0.14  0.5  0.03  1.0
  Se  Se3  2  0.14  0.5  0.81  1.0

As Pt Se Se
As Pt Se Se 0 2 - - o 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 3 - - o 1 3 - o o 1 3 o - o 1 1 + o o 1 1 o + o 2 3 o o - 
PtAsSe2 crystallizes in the monoclinic Cm space group. Pt(1) is bonded in a 7-coordinate geometry to four equivalent Pt(1), one As(1), one Se(1), and one Se(2) atom. All Pt(1)-Pt(1) bond lengths are 3.29 Å. The Pt(1)-As(1) bond length is 2.88 Å. The Pt(1)-Se(1) bond length is 3.15 Å. The Pt(1)-Se(2) bond length is 3.15 Å. As(1) is bonded in a distorted single-bond geometry to one Pt(1), three equivalent Se(1), and three equivalent Se(2) atoms. There is one shorter (1.67 Å) and two longer (2.43 Å) As(1)-Se(1) bond lengths. There is one shorter (2.09 Å) and two longer (2.74 Å) As(1)-Se(2) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Pt(1), three equivalent As(1), and one Se(2) atom. The Se(1)-Se(2) bond length is 1.47 Å. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Pt(1), three equivalent As(1), and one Se(1) atom.