data_[Pa2Sn2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.4900]
_cell_length_b [3.4900]
_cell_length_c [11.7633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [PaSnS]
_chemical_formula_sum '[Pa2 Sn2 S2]'
_cell_volume [143.2748]
_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  0.0000  0.0000  0.7008  1
  Sn  Sn1  2  0.0000  0.0000  0.9981  1
  S  S2  2  0.0000  0.0000  0.3011  1
]