data_[Ba4Sr4Ti8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.9979]
_cell_length_b [8.9979]
_cell_length_c [6.5144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BaSrTi2]
_chemical_formula_sum '[Ba4 Sr4 Ti8]'
_cell_volume [527.4158]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.0000  1
  Sr  Sr1  4  0.0000  0.0000  0.5000  1
  Ti  Ti2  8  0.2499  0.7500  0.1250  1
]