data_[Sr4Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8055]
_cell_length_b [3.8663]
_cell_length_c [14.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrTiSe3]
_chemical_formula_sum '[Sr4 Ti4 Se12]'
_cell_volume [489.0492]
_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  0.0587  0.7500  0.1748  1.0
  Ti  Ti1  4  0.1656  0.2500  0.4422  1.0
  Se  Se2  4  0.0190  0.2500  0.6033  1.0
  Se  Se3  4  0.1666  0.2500  0.0090  1.0
  Se  Se4  4  0.2181  0.7500  0.7856  1.0
]