data_[Sc2Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.6521]
_cell_length_b [7.0948]
_cell_length_c [6.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ScTiSe3]
_chemical_formula_sum '[Sc2 Ti2 Se6]'
_cell_volume [889.1331]
_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  0.5000  0.4650  0.8361  1
  Ti  Ti1  2  0.5000  0.1330  0.4871  1
  Se  Se2  4  0.4021  0.3389  0.5731  1
  Se  Se3  2  0.5000  0.1937  0.1196  1
]