data_[Ac1Pa2Ti1S8]
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
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0985]
_cell_length_b [8.2432]
_cell_length_c [6.3336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [AcPa2TiS8]
_chemical_formula_sum '[Ac1 Pa2 Ti1 S8]'
_cell_volume [318.2082]
_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
[
  Ac  Ac0  1  0.0000  0.5000  0.0000  1
  Pa  Pa1  2  0.5000  0.2398  0.5000  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  S  S3  4  0.2275  0.2094  0.1691  1
  S  S4  2  0.2739  0.0000  0.6773  1
  S  S5  2  0.2786  0.5000  0.6314  1
]