data_[Pa2Ti1As3]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9593]
_cell_length_b [3.9593]
_cell_length_c [9.6684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pa2TiAs3]
_chemical_formula_sum '[Pa2 Ti1 As3]'
_cell_volume [131.2568]
_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
[
  Pa  Pa0  2  0.3333  0.6667  0.6813  1
  Ti  Ti1  1  0.0000  0.0000  0.0000  1
  As  As2  2  0.3333  0.6667  0.1395  1
  As  As3  1  0.0000  0.0000  0.5000  1
]