data_[Cs4Sm4Ni4Se12]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1100]
_cell_length_b [4.1725]
_cell_length_c [16.0097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsSmNiSe3]
_chemical_formula_sum '[Cs4 Sm4 Ni4 Se12]'
_cell_volume [742.1458]
_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  0.2262  0.7500  0.9913  1
  Sm  Sm1  4  0.0155  0.2500  0.7422  1
  Ni  Ni2  4  0.2359  0.2500  0.2183  1
  Se  Se3  4  0.0535  0.2500  0.1387  1
  Se  Se4  4  0.0918  0.7500  0.6274  1
  Se  Se5  4  0.2379  0.7500  0.2999  1
]