data_[Ca2Y2Ti4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7174]
_cell_length_b [5.5866]
_cell_length_c [5.3731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CaYTi2O6]
_chemical_formula_sum '[Ca2 Y2 Ti4 O12]'
_cell_volume [231.6573]
_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
[
  Ca  Ca0  2  0.0000  0.1956  0.4881  1.0
  Y  Y1  2  0.0000  0.6867  0.0155  1.0
  Ti  Ti2  4  0.2495  0.2471  0.0003  1.0
  O  O3  4  0.1978  0.9467  0.1932  1.0
  O  O4  4  0.2030  0.4582  0.2954  1.0
  O  O5  2  0.0000  0.2813  0.9146  1.0
  O  O6  2  0.0000  0.7781  0.6039  1.0
]