data_[Pa4Mo8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.0928]
_cell_length_b [3.5578]
_cell_length_c [8.2409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaMo2Se3]
_chemical_formula_sum '[Pa4 Mo8 Se12]'
_cell_volume [585.5918]
_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
[
  Pa  Pa0  4  0.1579  0.5000  0.0437  1
  Mo  Mo1  4  0.0506  0.0000  0.1292  1
  Mo  Mo2  4  0.2134  0.5000  0.4344  1
  Se  Se3  4  0.0772  0.0000  0.8338  1
  Se  Se4  4  0.0866  0.5000  0.3395  1
  Se  Se5  4  0.2402  0.5000  0.7629  1
]