data_[Pu2Sb2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0530]
_cell_length_b [4.0923]
_cell_length_c [10.8753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuSbS3]
_chemical_formula_sum '[Pu2 Sb2 S6]'
_cell_volume [309.3962]
_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
[
  Pu  Pu0  2  0.2621  0.2500  0.4201  1
  Sb  Sb1  2  0.1128  0.2500  0.8451  1
  S  S2  2  0.0221  0.2500  0.6154  1
  S  S3  2  0.1023  0.2500  0.1430  1
  S  S4  2  0.4807  0.7500  0.3665  1
]