data_[Pm12C4S6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4670]
_cell_length_b [3.9382]
_cell_length_c [8.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm6C2S3I]
_chemical_formula_sum '[Pm12 C4 S6 I2]'
_cell_volume [559.7916]
_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
[
  Pm  Pm0  4  0.0249  0.0000  0.2933  1
  Pm  Pm1  4  0.1751  0.5000  0.5682  1
  Pm  Pm2  4  0.1821  0.5000  0.1364  1
  C  C3  4  0.1719  0.0000  0.3382  1
  S  S4  4  0.1581  0.0000  0.8377  1
  S  S5  2  0.0000  0.5000  0.5000  1
  I  I6  2  0.0000  0.5000  0.0000  1
]