data_[Pu1Pa1Mn1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Pa  1.5000  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.3640]
_cell_length_b [6.3640]
_cell_length_c [5.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [PuPaMnS6]
_chemical_formula_sum '[Pu1 Pa1 Mn1 S6]'
_cell_volume [209.1028]
_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
[
  Pu  Pu0  1  0.3333  0.6667  0.5000  1
  Pa  Pa1  1  0.6667  0.3333  0.0000  1
  Mn  Mn2  1  0.0000  0.0000  0.5000  1
  S  S3  6  0.3128  0.0059  0.2575  1
]