data_[Ac12Pa4Se28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.9365]
_cell_length_b [14.3464]
_cell_length_c [10.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ac3PaSe7]
_chemical_formula_sum '[Ac12 Pa4 Se28]'
_cell_volume [1476.4223]
_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
[
  Ac  Ac0  8  0.2278  0.2256  0.7500  1
  Ac  Ac1  4  0.0000  0.5000  0.0000  1
  Pa  Pa2  4  0.0000  0.0000  0.0000  1
  Se  Se3  16  0.2083  0.1259  0.0298  1
  Se  Se4  4  0.0000  0.0709  0.7500  1
  Se  Se5  4  0.0000  0.3674  0.7500  1
  Se  Se6  4  0.0000  0.3729  0.2500  1
]