data_[Sm2Os2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Os  2.2000  1.3000  0.6730
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2571]
_cell_length_b [4.2571]
_cell_length_c [12.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SmOsI]
_chemical_formula_sum '[Sm2 Os2 I2]'
_cell_volume [193.1554]
_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  2  0.0000  0.0000  0.1641  1.0
  Os  Os1  2  0.3333  0.6667  0.0102  1.0
  I  I2  2  0.3333  0.6667  0.6624  1.0
]