data_[Sr8Sc4Mn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [4.0722]
_cell_length_b [18.1353]
_cell_length_c [12.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ScMnSe5]
_chemical_formula_sum '[Sr8 Sc4 Mn4 Se20]'
_cell_volume [943.2703]
_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
[
  Sr  Sr0  4  0.0000  0.1236  0.6869  1.0
  Sr  Sr1  4  0.0000  0.1237  0.3257  1.0
  Sc  Sc2  4  0.0000  0.2037  0.0276  1.0
  Mn  Mn3  4  0.0000  0.4380  0.4323  1.0
  Se  Se4  4  0.0000  0.0468  0.0347  1.0
  Se  Se5  4  0.0000  0.2976  0.6680  1.0
  Se  Se6  4  0.0000  0.3097  0.3754  1.0
  Se  Se7  4  0.0000  0.3481  0.0070  1.0
  Se  Se8  4  0.0000  0.4976  0.2664  1.0
]