data_[Pa1Ta1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1586]
_cell_length_b [6.1719]
_cell_length_c [6.8072]
_cell_angle_alpha [96.1460]
_cell_angle_beta [111.7778]
_cell_angle_gamma [117.9633]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PaTaS6]
_chemical_formula_sum '[Pa1 Ta1 S6]'
_cell_volume [199.3768]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.0000  1
  Pa  Pa1  1  0.0000  0.5000  0.5000  1
  S  S2  2  0.0659  0.2116  0.7310  1
  S  S3  2  0.2267  0.4176  0.2732  1
  S  S4  2  0.4742  0.0507  0.1374  1
]