data_[Er6Pu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7582]
_cell_length_b [11.7090]
_cell_length_c [6.8105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er3(PuS3)2]
_chemical_formula_sum '[Er6 Pu4 S12]'
_cell_volume [508.6310]
_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
[
  Er  Er0  4  0.0000  0.3358  0.0000  1
  Er  Er1  2  0.0000  0.0000  0.0000  1
  Pu  Pu2  4  0.0000  0.1669  0.5000  1
  S  S3  8  0.2456  0.1676  0.2404  1
  S  S4  4  0.2494  0.5000  0.2433  1
]