data_[Sm12Ge4S2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  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 [7.3400]
_cell_length_b [12.7274]
_cell_length_c [7.9838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6Ge2SI3]
_chemical_formula_sum '[Sm12 Ge4 S2 I6]'
_cell_volume [709.5252]
_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  0.2272  0.1637  0.1917  1.0
  Sm  Sm1  4  0.2378  0.5000  0.1925  1.0
  Ge  Ge2  4  0.0000  0.3337  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1692  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]