data_[Ba1Sr3Ti4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9684]
_cell_length_b [3.9684]
_cell_length_c [15.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaSr3Ti4O12]
_chemical_formula_sum '[Ba1 Sr3 Ti4 O12]'
_cell_volume [250.0189]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Sr  Sr1  2  0.0000  0.0000  0.2509  1.0
  Sr  Sr2  1  0.0000  0.0000  0.5000  1.0
  Ti  Ti3  2  0.5000  0.5000  0.1282  1.0
  Ti  Ti4  2  0.5000  0.5000  0.3754  1.0
  O  O5  4  0.0000  0.5000  0.1297  1.0
  O  O6  4  0.0000  0.5000  0.3752  1.0
  O  O7  2  0.5000  0.5000  0.2514  1.0
  O  O8  1  0.5000  0.5000  0.0000  1.0
  O  O9  1  0.5000  0.5000  0.5000  1.0
]