data_[Pm21Se3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.0034]
_cell_length_b [16.0034]
_cell_length_c [10.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pm7SeI12]
_chemical_formula_sum '[Pm21 Se3 I36]'
_cell_volume [2346.1520]
_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
[
  Pm  Pm0  18  0.0448  0.8850  0.8469  1
  Pm  Pm1  3  0.0000  0.0000  0.5000  1
  Se  Se2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0235  0.4368  0.6639  1
  I  I4  18  0.0522  0.8659  0.3391  1
]