data_InPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   110.31
_cell_angle_beta   110.31
_cell_angle_gamma   107.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPtSe2
_chemical_formula_sum   'In1 Pt1 Se2'
_cell_volume   82.53
_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
  In  In0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.8  1.0
  Se  Se2  1  0.0  0.71  0.4  1.0
  Se  Se3  1  0.71  0.0  0.4  1.0

data_InPtSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   7.68
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   126.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InPtSe2
_chemical_formula_sum   'In2 Pt2 Se4'
_cell_volume   165.06
_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
  In  In0  2  0.0  0.0  0.0  1.0
  Pt  Pt1  2  0.2  0.0  0.2  1.0
  Se  Se2  4  0.46  0.14  0.6  1.0

In Pt Se Se
In Pt Se Se 0 1 o o - 1 2 o - o 1 3 - o o 2 3 - + o 
PtInSe2 crystallizes in the monoclinic Cm space group. Pt(1) is bonded in a distorted single-bond geometry to one In(1) and two equivalent Se(1) atoms. The Pt(1)-In(1) bond length is 0.95 Å. Both Pt(1)-Se(1) bond lengths are 1.91 Å. In(1) is bonded in a single-bond geometry to one Pt(1) and four equivalent Se(1) atoms. There are two shorter (2.69 Å) and two longer (3.27 Å) In(1)-Se(1) bond lengths. Se(1) is bonded in a 4-coordinate geometry to one Pt(1), two equivalent In(1), and one Se(1) atom. The Se(1)-Se(1) bond length is 2.19 Å.