data_[Sm4Ge4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7744]
_cell_length_b [6.8014]
_cell_length_c [7.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmGeI]
_chemical_formula_sum '[Sm4 Ge4 I4]'
_cell_volume [358.3166]
_cell_formula_units_Z [4]
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  0.1904  0.5000  0.7202  1
  Ge  Ge1  4  0.1545  0.0000  0.6147  1
  I  I2  4  0.0000  0.2500  0.0000  1
]