data_[Sm6Sc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8677]
_cell_length_b [7.5739]
_cell_length_c [12.2385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm3ScSe6]
_chemical_formula_sum '[Sm6 Sc2 Se12]'
_cell_volume [538.6717]
_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  4  0.1986  0.6065  0.2440  1
  Sm  Sm1  2  0.5000  0.0000  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0873  0.6889  0.9256  1
  Se  Se4  4  0.2416  0.1751  0.9228  1
  Se  Se5  4  0.3921  0.5514  0.7385  1
]