data_[Sm12As4S6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  As  2.1800  1.1500  0.6600
  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 [18.1561]
_cell_length_b [4.1269]
_cell_length_c [8.3729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6As2S3I]
_chemical_formula_sum '[Sm12 As4 S6 I2]'
_cell_volume [610.3523]
_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  0.0001  0.0000  0.7111  1.0
  Sm  Sm1  4  0.1663  0.5000  0.5854  1.0
  Sm  Sm2  4  0.1826  0.5000  0.0891  1.0
  As  As3  4  0.1655  0.0000  0.3297  1.0
  S  S4  4  0.1607  0.0000  0.8322  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  I  I6  2  0.0000  0.5000  0.0000  1.0
]