data_[Sr8Ti8Se24]
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 [Cmce]
_cell_length_a [8.5222]
_cell_length_b [16.7223]
_cell_length_c [8.3711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [SrTiSe3]
_chemical_formula_sum '[Sr8 Ti8 Se24]'
_cell_volume [1192.9754]
_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
[
  Sr  Sr0  8  0.2500  0.1979  0.7500  1
  Ti  Ti1  8  0.0000  0.0951  0.1092  1
  Se  Se2  8  0.0000  0.0568  0.8237  1
  Se  Se3  8  0.0000  0.2410  0.0168  1
  Se  Se4  8  0.2500  0.1086  0.2500  1
]