data_[Pa6Ge2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.3920]
_cell_length_b [8.3920]
_cell_length_c [13.0843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Pa3GeSe8]
_chemical_formula_sum '[Pa6 Ge2 Se16]'
_cell_volume [798.0183]
_cell_formula_units_Z [2]
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
[
  Pa  Pa0  6  0.1655  0.3310  0.2137  1
  Ge  Ge1  2  0.3333  0.6667  0.4433  1
  Se  Se2  6  0.0286  0.5143  0.3384  1
  Se  Se3  6  0.1620  0.3239  0.6089  1
  Se  Se4  2  0.0000  0.0000  0.3312  1
  Se  Se5  2  0.3333  0.6667  0.0998  1
]