data_[Ca1Y3Ti4O12]
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 [Pm]
_cell_length_a [5.3516]
_cell_length_b [7.7203]
_cell_length_c [5.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaY3Ti4O12]
_chemical_formula_sum '[Ca1 Y3 Ti4 O12]'
_cell_volume [233.3463]
_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
[
  Ca  Ca0  1  0.9840  0.0000  0.9387  1.0
  Y  Y1  1  0.0180  0.5000  0.0686  1.0
  Y  Y2  1  0.4820  0.5000  0.5698  1.0
  Y  Y3  1  0.5202  0.0000  0.4320  1.0
  Ti  Ti4  2  0.5020  0.2473  0.9999  1.0
  Ti  Ti5  2  0.9981  0.2477  0.5015  1.0
  O  O6  2  0.1967  0.3108  0.8002  1.0
  O  O7  2  0.3043  0.3069  0.2999  1.0
  O  O8  2  0.6868  0.1999  0.6934  1.0
  O  O9  2  0.8005  0.2001  0.2052  1.0
  O  O10  1  0.1073  0.0000  0.5305  1.0
  O  O11  1  0.4074  0.0000  0.0351  1.0
  O  O12  1  0.6116  0.5000  0.9622  1.0
  O  O13  1  0.8925  0.5000  0.4629  1.0
]