data_KZrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.88
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrPt2
_chemical_formula_sum   'K1 Zr1 Pt2'
_cell_volume   102.59
_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  0.49  1.0
  Zr  Zr3  1  0.62  0.94  0.1  1.0
  Pt  Pt1  1  0.62  0.94  0.55  1.0
  Pt  Pt2  1  0.0  0.0  0.07  1.0

data_KZrPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.88
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrPt2
_chemical_formula_sum   'K1 Zr1 Pt2'
_cell_volume   102.59
_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  0.49  1.0
  Zr  Zr1  1  0.62  0.94  0.1  1.0
  Pt  Pt2  1  0.0  0.0  0.07  1.0
  Pt  Pt3  1  0.62  0.94  0.55  1.0

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