data_[Sm8Sc4Mn4Se20]
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
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0054]
_cell_length_b [17.0397]
_cell_length_c [12.2101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm2ScMnSe5]
_chemical_formula_sum '[Sm8 Sc4 Mn4 Se20]'
_cell_volume [833.3633]
_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  4  0.0000  0.1174  0.3412  1
  Sm  Sm1  4  0.0000  0.1240  0.6948  1
  Sc  Sc2  4  0.0000  0.1822  0.0208  1
  Mn  Mn3  4  0.0000  0.4407  0.4301  1
  Se  Se4  4  0.0000  0.0207  0.0293  1
  Se  Se5  4  0.0000  0.3027  0.3607  1
  Se  Se6  4  0.0000  0.3038  0.6779  1
  Se  Se7  4  0.0000  0.3430  0.0166  1
  Se  Se8  4  0.0000  0.4974  0.7525  1
]