data_[Sm12Ir4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4813]
_cell_length_b [12.5101]
_cell_length_c [7.0931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm3IrSe2]
_chemical_formula_sum '[Sm12 Ir4 Se8]'
_cell_volume [625.1227]
_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  8  0.2236  0.4254  0.9970  1.0
  Sm  Sm1  4  0.2500  0.2500  0.5000  1.0
  Ir  Ir2  4  0.0000  0.4117  0.2500  1.0
  Se  Se3  4  0.0000  0.0817  0.2500  1.0
  Se  Se4  4  0.0000  0.2429  0.7500  1.0
]