data_[Pa2Ti6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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_1/m]
_cell_length_a [10.1926]
_cell_length_b [3.5865]
_cell_length_c [10.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pa(TiS2)3]
_chemical_formula_sum '[Pa2 Ti6 S12]'
_cell_volume [360.0166]
_cell_formula_units_Z [2]
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  2  0.0525  0.2500  0.7102  1
  Ti  Ti1  2  0.1345  0.2500  0.0753  1
  Ti  Ti2  2  0.3226  0.7500  0.4921  1
  Ti  Ti3  2  0.4465  0.2500  0.8561  1
  S  S4  2  0.0984  0.7500  0.9131  1
  S  S5  2  0.1283  0.2500  0.4665  1
  S  S6  2  0.2017  0.7500  0.2471  1
  S  S7  2  0.2783  0.7500  0.7289  1
  S  S8  2  0.3832  0.2500  0.0653  1
  S  S9  2  0.4797  0.2500  0.6163  1
]