data_[Na6Pm2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pm  1.1300  1.8500  1.1100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8749]
_cell_length_b [8.4456]
_cell_length_c [14.2717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3PmI6]
_chemical_formula_sum '[Na6 Pm2 I12]'
_cell_volume [793.0192]
_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
[
  Na  Na0  4  0.3002  0.0988  0.7588  1
  Na  Na1  2  0.5000  0.0000  0.5000  1
  Pm  Pm2  2  0.0000  0.0000  0.0000  1
  I  I3  4  0.0900  0.0597  0.2400  1
  I  I4  4  0.2483  0.6860  0.0797  1
  I  I5  4  0.3958  0.1802  0.0729  1
]