data_[Cs2Pa1Ge1Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-3m1]
_cell_length_a [7.8751]
_cell_length_b [7.8751]
_cell_length_c [6.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2PaGeSe6]
_chemical_formula_sum '[Cs2 Pa1 Ge1 Se6]'
_cell_volume [347.1657]
_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
[
  Cs  Cs0  2  0.3333  0.6667  0.2385  1
  Pa  Pa1  1  0.0000  0.0000  0.5000  1
  Ge  Ge2  1  0.0000  0.0000  0.0000  1
  Se  Se3  6  0.1571  0.3141  0.7737  1
]