data_[Y3Pa3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0207]
_cell_length_b [4.0207]
_cell_length_c [20.5212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [YPaSe2]
_chemical_formula_sum '[Y3 Pa3 Se6]'
_cell_volume [287.2996]
_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
[
  Y  Y0  2  0.3333  0.6667  0.6681  1
  Y  Y1  1  0.0000  0.0000  0.5000  1
  Pa  Pa2  2  0.3333  0.6667  0.1648  1
  Pa  Pa3  1  0.0000  0.0000  0.0000  1
  Se  Se4  2  0.0000  0.0000  0.2505  1
  Se  Se5  2  0.3333  0.6667  0.4167  1
  Se  Se6  2  0.3333  0.6667  0.9177  1
]