data_KPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   152.83
_cell_angle_beta   129.98
_cell_angle_gamma   57.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPt2Se
_chemical_formula_sum   'K1 Pt2 Se1'
_cell_volume   78.77
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.43  0.0  0.98  1.0
  Pt  Pt2  1  0.0  0.58  0.36  1.0
  Se  Se3  1  0.0  0.0  0.34  1.0

data_KPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.15
_cell_length_c   6.1
_cell_angle_alpha   115.01
_cell_angle_beta   103.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPt2Se
_chemical_formula_sum   'K1 Pt2 Se1'
_cell_volume   78.77
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.98  0.54  1.0
  Pt  Pt2  1  0.42  0.78  0.78  1.0
  Se  Se3  1  0.0  0.34  0.34  1.0

K Pt Pt Se
K Pt Pt Se 0 2 o o o 0 2 o - - 0 3 o o o 0 1 o o - 1 2 o - o 1 2 o o + 1 3 o o o 1 3 + o + 1 1 o + + 