data_[Cs4Sm4Fe4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5217]
_cell_length_b [4.4072]
_cell_length_c [9.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSmFeSe3]
_chemical_formula_sum '[Cs4 Sm4 Fe4 Se12]'
_cell_volume [706.2164]
_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
[
  Cs  Cs0  4  0.1529  0.0000  0.5634  1
  Sm  Sm1  4  0.1642  0.0000  0.0741  1
  Fe  Fe2  4  0.0002  0.5000  0.7676  1
  Se  Se3  4  0.1456  0.5000  0.2655  1
  Se  Se4  4  0.1608  0.5000  0.8606  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]