data_[Sr8Ti4Cu4Se20]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9290]
_cell_length_b [18.1886]
_cell_length_c [12.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2TiCuSe5]
_chemical_formula_sum '[Sr8 Ti4 Cu4 Se20]'
_cell_volume [887.3509]
_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  0.0000  0.1207  0.6919  1.0
  Sr  Sr1  4  0.0000  0.1213  0.3222  1.0
  Ti  Ti2  4  0.0000  0.1951  0.0191  1.0
  Cu  Cu3  4  0.0000  0.4269  0.4344  1.0
  Se  Se4  4  0.0000  0.0552  0.0420  1.0
  Se  Se5  4  0.0000  0.2950  0.6594  1.0
  Se  Se6  4  0.0000  0.2999  0.3742  1.0
  Se  Se7  4  0.0000  0.3397  0.0093  1.0
  Se  Se8  4  0.0000  0.4973  0.2715  1.0
]