data_[Sr2Ca1Ti3O9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  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 [3.9259]
_cell_length_b [3.9259]
_cell_length_c [11.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr2CaTi3O9]
_chemical_formula_sum '[Sr2 Ca1 Ti3 O9]'
_cell_volume [181.4755]
_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
[
  Sr  Sr0  2  0.5000  0.5000  0.3318  1.0
  Ca  Ca1  1  0.5000  0.5000  0.0000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.1638  1.0
  Ti  Ti3  1  0.0000  0.0000  0.5000  1.0
  O  O4  4  0.0000  0.5000  0.1622  1.0
  O  O5  2  0.0000  0.0000  0.3321  1.0
  O  O6  2  0.0000  0.5000  0.5000  1.0
  O  O7  1  0.0000  0.0000  0.0000  1.0
]