data_[Sm12Ni4S2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ni  1.9100  1.3500  0.7400
  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 [7.2061]
_cell_length_b [12.4460]
_cell_length_c [8.0906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6Ni2SI3]
_chemical_formula_sum '[Sm12 Ni4 S2 I6]'
_cell_volume [693.2612]
_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
[
  Sm  Sm0  8  0.2368  0.1750  0.1834  1
  Sm  Sm1  4  0.2105  0.5000  0.1830  1
  Ni  Ni2  4  0.0000  0.3330  0.0000  1
  S  S3  2  0.0000  0.0000  0.0000  1
  I  I4  4  0.0000  0.1628  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]