data_[Pr18Ge3Te36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.5906]
_cell_length_b [13.5906]
_cell_length_c [12.9641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr6GeTe12]
_chemical_formula_sum '[Pr18 Ge3 Te36]'
_cell_volume [2073.7233]
_cell_formula_units_Z [3]
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
[
  Pr  Pr0  18  0.0487  0.7686  0.6357  1
  Ge  Ge1  3  0.0000  0.0000  0.0000  1
  Te  Te2  18  0.0345  0.8242  0.3952  1
  Te  Te3  18  0.0771  0.8676  0.8805  1
]