data_[Tm8Pu4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.9744]
_cell_length_b [8.0426]
_cell_length_c [11.4111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Tm2PuS4]
_chemical_formula_sum '[Tm8 Pu4 S16]'
_cell_volume [731.8479]
_cell_formula_units_Z [4]
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
[
  Tm  Tm0  4  0.0000  0.2500  0.6235  1
  Tm  Tm1  4  0.2500  0.2500  0.2500  1
  Pu  Pu2  4  0.0000  0.0000  0.0000  1
  S  S3  8  0.0000  0.0176  0.2479  1
  S  S4  8  0.2439  0.7500  0.9878  1
]