data_[Pa4Ta8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6146]
_cell_length_b [3.5118]
_cell_length_c [8.4176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaTa2Se3]
_chemical_formula_sum '[Pa4 Ta8 Se12]'
_cell_volume [579.5139]
_cell_formula_units_Z [4]
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
[
  Ta  Ta0  4  0.0425  0.0000  0.8574  1
  Pa  Pa1  4  0.1666  0.5000  0.9518  1
  Ta  Ta2  4  0.2011  0.5000  0.5404  1
  Se  Se3  4  0.0768  0.5000  0.6491  1
  Se  Se4  4  0.0886  0.0000  0.1539  1
  Se  Se5  4  0.2486  0.5000  0.2541  1
]