data_[In1Ge2Sb1Te5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2645]
_cell_length_b [4.2645]
_cell_length_c [17.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [InGe2SbTe5]
_chemical_formula_sum '[In1 Ge2 Sb1 Te5]'
_cell_volume [280.8351]
_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
[
  In  In0  1  0.3333  0.6667  0.8864  1.0
  Ge  Ge1  1  0.0000  0.0000  0.3308  1.0
  Ge  Ge2  1  0.0000  0.0000  0.6693  1.0
  Sb  Sb3  1  0.6667  0.3333  0.1098  1.0
  Te  Te4  1  0.0000  0.0000  0.9967  1.0
  Te  Te5  1  0.3333  0.6667  0.2080  1.0
  Te  Te6  1  0.3333  0.6667  0.5894  1.0
  Te  Te7  1  0.6667  0.3333  0.4113  1.0
  Te  Te8  1  0.6667  0.3333  0.7983  1.0
]