data_Mn2PtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2PtSe
_chemical_formula_sum   'Mn2 Pt1 Se1'
_cell_volume   63.18
_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
  Mn  Mn0  1  0.4  0.8  0.56  1.0
  Mn  Mn1  1  0.4  0.2  0.56  1.0
  Pt  Pt2  1  0.81  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mn2PtSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   103.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2PtSe
_chemical_formula_sum   'Mn2 Pt1 Se1'
_cell_volume   63.18
_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
  Mn  Mn0  1  0.56  0.4  0.2  1.0
  Mn  Mn1  1  0.56  0.4  0.8  1.0
  Pt  Pt2  1  0.0  0.81  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Mn Mn Pt Se
Mn Mn Pt Se 0 1 o + o 2 3 + o o 
Mn2PtSe crystallizes in the triclinic P1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Pt(1), and two equivalent Se(1) atoms. There is one shorter (1.86 Å) and one longer (2.70 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.30 Å) and one longer (2.56 Å) Mn(1)-Pt(1) bond length. There is one shorter (2.64 Å) and one longer (2.87 Å) Mn(1)-Se(1) bond length. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent Mn(1), two equivalent Pt(1), and two equivalent Se(1) atoms. There is one shorter (2.64 Å) and one longer (2.87 Å) Mn(2)-Pt(1) bond length. There is one shorter (2.30 Å) and one longer (2.56 Å) Mn(2)-Se(1) bond length. Pt(1) is bonded in a distorted single-bond geometry to two equivalent Mn(1), two equivalent Mn(2), and one Se(1) atom. The Pt(1)-Se(1) bond length is 0.87 Å. Se(1) is bonded in a 1-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), and one Pt(1) atom.