data_YPPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.52
_cell_length_c   3.98
_cell_angle_alpha   69.23
_cell_angle_beta   68.55
_cell_angle_gamma   42.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPPt2
_chemical_formula_sum   'Y1 P1 Pt2'
_cell_volume   75.53
_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
  Y  Y3  1  0.79  0.84  0.76  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.79  0.42  0.38  1.0
  Pt  Pt2  1  0.0  0.42  0.38  1.0

data_YPPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   5.52
_cell_angle_alpha   110.77
_cell_angle_beta   110.77
_cell_angle_gamma   91.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPPt2
_chemical_formula_sum   'Y1 P1 Pt2'
_cell_volume   75.53
_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
  Y  Y0  1  0.61  0.16  0.37  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.2  0.58  0.58  1.0
  Pt  Pt3  1  0.41  0.58  0.79  1.0

Y P Pt Pt
Y P Pt Pt 0 3 + o o 0 3 + o + 0 2 o o + 0 2 o + o 0 1 + + o 0 1 + + + 1 3 o - o 1 3 o o - 1 2 - o - 1 2 - o o 2 3 + o o 