data_[Mg8Sc16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.7378]
_cell_length_b [7.5687]
_cell_length_c [13.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mg(ScSe2)2]
_chemical_formula_sum '[Mg8 Sc16 Se32]'
_cell_volume [1261.2631]
_cell_formula_units_Z [8]
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
[
  Mg  Mg0  4  0.1093  0.3798  0.6869  1
  Mg  Mg1  4  0.1257  0.8783  0.3230  1
  Sc  Sc2  4  0.1071  0.8809  0.6870  1
  Sc  Sc3  4  0.1285  0.3800  0.3266  1
  Sc  Sc4  4  0.1319  0.1292  0.9896  1
  Sc  Sc5  4  0.1329  0.6284  0.9874  1
  Se  Se6  4  0.0164  0.8714  0.8752  1
  Se  Se7  4  0.0183  0.3792  0.8730  1
  Se  Se8  4  0.0382  0.8773  0.1321  1
  Se  Se9  4  0.0391  0.3695  0.1320  1
  Se  Se10  4  0.2158  0.8797  0.5110  1
  Se  Se11  4  0.2164  0.3788  0.5126  1
  Se  Se12  4  0.2291  0.1283  0.7811  1
  Se  Se13  4  0.2310  0.6305  0.7794  1
]