data_[Na2Pa1Ti1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [6.4383]
_cell_length_b [3.8329]
_cell_length_c [7.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2PaTiS4]
_chemical_formula_sum '[Na2 Pa1 Ti1 S4]'
_cell_volume [168.0780]
_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
[
  Na  Na0  1  0.0000  0.5000  0.5000  1
  Na  Na1  1  0.5000  0.0000  0.5000  1
  Pa  Pa2  1  0.0000  0.0000  0.0000  1
  Ti  Ti3  1  0.5000  0.5000  0.0000  1
  S  S4  2  0.2585  0.5000  0.2293  1
  S  S5  2  0.2750  0.0000  0.7827  1
]