data_Ge2Sb2Te5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   17.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2Sb2Te5
_chemical_formula_sum   'Ge2 Sb2 Te5'
_cell_volume   276.58
_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  0.15  0.24  0.75  1.0
  Ge  Ge1  1  0.0  0.48  0.5  1.0
  Sb  Sb2  1  0.0  0.0  0.45  1.0
  Sb  Sb3  1  0.0  0.0  0.8  1.0
  Te  Te4  1  0.0  0.0  0.0  1.0
  Te  Te5  1  0.0  0.48  0.43  1.0
  Te  Te6  1  0.15  0.24  0.17  1.0
  Te  Te7  1  0.0  0.48  0.08  1.0
  Te  Te8  1  0.15  0.24  0.82  1.0

data_Ge2Sb2Te5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   17.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2Sb2Te5
_chemical_formula_sum   'Ge2 Sb2 Te5'
_cell_volume   276.58
_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  0.48  0.5  1.0
  Ge  Ge1  1  0.15  0.24  0.75  1.0
  Sb  Sb2  1  0.0  0.0  0.45  1.0
  Sb  Sb3  1  0.0  0.0  0.8  1.0
  Te  Te4  1  0.0  0.0  0.0  1.0
  Te  Te5  1  0.0  0.48  0.08  1.0
  Te  Te6  1  0.0  0.48  0.43  1.0
  Te  Te7  1  0.15  0.24  0.17  1.0
  Te  Te8  1  0.15  0.24  0.82  1.0

Ge Ge Sb Sb Te Te Te Te Te
Ge Ge Sb Sb Te Te Te Te Te 0 3 o o o 0 8 o o o 1 5 o o o 1 2 o o o 1 2 o + o 2 5 o o o 2 5 o - o 3 8 o o o 4 7 o o o 4 7 o - o 4 6 o o o 6 7 o o o 