data_[Sr2Ca2Ti4O12]
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 [Pmc2_1]
_cell_length_a [7.7717]
_cell_length_b [5.5315]
_cell_length_c [5.5703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrCaTi2O6]
_chemical_formula_sum '[Sr2 Ca2 Ti4 O12]'
_cell_volume [239.4636]
_cell_formula_units_Z [2]
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  0.2501  0.9890  1.0
  Ca  Ca1  2  0.0000  0.2442  0.0418  1.0
  Ti  Ti2  4  0.2449  0.2551  0.5159  1.0
  O  O3  4  0.2121  0.0310  0.7697  1.0
  O  O4  4  0.2720  0.4730  0.2136  1.0
  O  O5  2  0.0000  0.3185  0.4738  1.0
  O  O6  2  0.5000  0.2039  0.4969  1.0
]