data_[Pa4Re1Se2S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Re  1.9000  1.3500  0.7125
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9925]
_cell_length_b [3.9127]
_cell_length_c [7.1653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pa4ReSe2S]
_chemical_formula_sum '[Pa4 Re1 Se2 S1]'
_cell_volume [186.4982]
_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  0.2445  0.5000  0.2286  1
  Pa  Pa1  2  0.2614  0.0000  0.7744  1
  Re  Re2  1  0.5000  0.5000  0.0000  1
  Se  Se3  1  0.0000  0.5000  0.5000  1
  Se  Se4  1  0.5000  0.0000  0.5000  1
  S  S5  1  0.0000  0.0000  0.0000  1
]