data_Ge2TePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   3.87
_cell_angle_alpha   108.23
_cell_angle_beta   108.23
_cell_angle_gamma   124.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2TePt
_chemical_formula_sum   'Ge2 Te1 Pt1'
_cell_volume   80.64
_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  0.05  0.59  0.43  1.0
  Ge  Ge1  1  0.05  0.41  0.43  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.72  0.0  0.0  1.0

data_Ge2TePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.02
_cell_length_c   5.86
_cell_angle_alpha   109.03
_cell_angle_beta   108.23
_cell_angle_gamma   92.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2TePt
_chemical_formula_sum   'Ge2 Te1 Pt1'
_cell_volume   80.64
_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  0.02  0.59  0.65  1.0
  Ge  Ge1  1  0.84  0.41  0.46  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.72  1.0

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