data_[Sm4P1C1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0100]
_cell_length_b [3.9964]
_cell_length_c [7.9539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4PCI2]
_chemical_formula_sum '[Sm4 P1 C1 I2]'
_cell_volume [213.3013]
_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
[
  Sm  Sm0  2  0.2537  0.5000  0.1798  1.0
  Sm  Sm1  2  0.2972  0.0000  0.8248  1.0
  P  P2  1  0.0000  0.0000  0.0000  1.0
  C  C3  1  0.5000  0.5000  0.0000  1.0
  I  I4  1  0.0000  0.5000  0.5000  1.0
  I  I5  1  0.5000  0.0000  0.5000  1.0
]