data_[Ca3Tm12Pu3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.3869]
_cell_length_b [8.3869]
_cell_length_c [20.8384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaTm4PuSe8]
_chemical_formula_sum '[Ca3 Tm12 Pu3 Se24]'
_cell_volume [1269.4041]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.3752  1
  Tm  Tm1  9  0.1697  0.3394  0.8326  1
  Tm  Tm2  3  0.0000  0.0000  0.6249  1
  Pu  Pu3  3  0.0000  0.0000  0.0006  1
  Se  Se4  9  0.0234  0.5117  0.7576  1
  Se  Se5  9  0.1734  0.3468  0.5771  1
  Se  Se6  3  0.0000  0.0000  0.2396  1
  Se  Se7  3  0.0000  0.0000  0.7578  1
]