data_[Sc6Si2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6120]
_cell_length_b [3.7937]
_cell_length_c [7.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3SiSe]
_chemical_formula_sum '[Sc6 Si2 Se2]'
_cell_volume [220.4120]
_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
[
  Sc  Sc0  2  0.1169  0.7500  0.3299  1.0
  Sc  Sc1  2  0.3418  0.7500  0.9873  1.0
  Sc  Sc2  2  0.3898  0.2500  0.6266  1.0
  Si  Si3  2  0.3677  0.2500  0.2498  1.0
  Se  Se4  2  0.1392  0.7500  0.6820  1.0
]