data_CdTePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   144.65
_cell_angle_beta   135.75
_cell_angle_gamma   57.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTePt2
_chemical_formula_sum   'Cd1 Te1 Pt2'
_cell_volume   79.86
_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
  Cd  Cd0  1  0.0  0.0  0.73  1.0
  Te  Te3  1  0.0  0.2  0.4  1.0
  Pt  Pt1  1  0.0  0.2  0.64  1.0
  Pt  Pt2  1  0.0  0.0  0.57  1.0

data_CdTePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.4
_cell_length_c   5.84
_cell_angle_alpha   112.12
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTePt2
_chemical_formula_sum   'Cd1 Te1 Pt2'
_cell_volume   79.86
_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
  Cd  Cd0  1  0.0  0.73  0.73  1.0
  Te  Te1  1  0.8  0.2  0.2  1.0
  Pt  Pt2  1  0.0  0.57  0.57  1.0
  Pt  Pt3  1  0.8  0.44  0.44  1.0

Cd Te Pt Pt
Cd Te Pt Pt 0 3 o o o 1 2 o o o 2 3 o o o 