data_[Sm20Se38]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.2137]
_cell_length_b [9.2137]
_cell_length_c [16.8383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Sm10Se19]
_chemical_formula_sum '[Sm20 Se38]'
_cell_volume [1429.4318]
_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  8  0.0972  0.2063  0.1308  1
  Sm  Sm1  8  0.1022  0.1970  0.6432  1
  Sm  Sm2  4  0.0000  0.5000  0.3670  1
  Se  Se3  8  0.0788  0.7204  0.5001  1
  Se  Se4  8  0.0976  0.2013  0.8202  1
  Se  Se5  8  0.1004  0.1977  0.3132  1
  Se  Se6  8  0.1289  0.6867  0.0007  1
  Se  Se7  4  0.0000  0.5000  0.1862  1
  Se  Se8  2  0.0000  0.0000  0.0000  1
]