data_GeTePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   125.2
_cell_angle_beta   115.35
_cell_angle_gamma   89.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTePt2
_chemical_formula_sum   'Ge1 Te1 Pt2'
_cell_volume   75.7
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.38  1.0
  Pt  Pt1  1  0.0  0.55  0.93  1.0
  Pt  Pt2  1  0.2  0.0  0.46  1.0

data_GeTePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   64.65
_cell_angle_beta   62.6
_cell_angle_gamma   62.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTePt2
_chemical_formula_sum   'Ge1 Te1 Pt2'
_cell_volume   75.7
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.38  0.0  0.62  1.0
  Pt  Pt2  1  0.26  0.2  0.54  1.0
  Pt  Pt3  1  0.93  0.0  0.63  1.0

Ge Te Pt Pt
Ge Te Pt Pt 0 2 o - - 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o - - 2 3 o + + 