data_[Sm12Sb4Se6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9484]
_cell_length_b [4.3105]
_cell_length_c [8.7065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6Sb2Se3I]
_chemical_formula_sum '[Sm12 Sb4 Se6 I2]'
_cell_volume [690.9276]
_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  4  0.0024  0.0000  0.7156  1
  Sm  Sm1  4  0.1644  0.5000  0.5916  1
  Sm  Sm2  4  0.1817  0.5000  0.0809  1
  Sb  Sb3  4  0.1649  0.0000  0.3291  1
  Se  Se4  4  0.1614  0.0000  0.8330  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  I  I6  2  0.0000  0.5000  0.0000  1
]