data_TePPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.22
_cell_angle_alpha   108.96
_cell_angle_beta   108.96
_cell_angle_gamma   109.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePPt2
_chemical_formula_sum   'Te1 P1 Pt2'
_cell_volume   74.87
_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
  Te  Te3  1  0.76  0.0  0.0  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.2  0.94  0.75  1.0
  Pt  Pt2  1  0.2  0.06  0.75  1.0

data_TePPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.7
_cell_length_c   4.77
_cell_angle_alpha   112.83
_cell_angle_beta   108.96
_cell_angle_gamma   103.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePPt2
_chemical_formula_sum   'Te1 P1 Pt2'
_cell_volume   74.87
_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
  Te  Te0  1  0.0  0.0  0.76  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.69  0.94  0.14  1.0
  Pt  Pt3  1  0.8  0.06  0.25  1.0

Te P Pt Pt
Te P Pt Pt 0 1 + o o 2 3 o + o 