data_[Ca3Y1Ti4O12]
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 [5.4020]
_cell_length_b [7.7240]
_cell_length_c [5.5334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca3YTi4O12]
_chemical_formula_sum '[Ca3 Y1 Ti4 O12]'
_cell_volume [230.8794]
_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  0.4909  0.5000  0.4528  1.0
  Ca  Ca1  1  0.5093  0.0000  0.5460  1.0
  Ca  Ca2  1  0.9918  0.0000  0.0468  1.0
  Y  Y3  1  0.0079  0.5000  0.9448  1.0
  Ti  Ti4  2  0.5017  0.2477  0.0008  1.0
  Ti  Ti5  2  0.9987  0.2480  0.4989  1.0
  O  O6  2  0.1975  0.2973  0.1988  1.0
  O  O7  2  0.2924  0.2957  0.7095  1.0
  O  O8  2  0.7023  0.2089  0.2959  1.0
  O  O9  2  0.7998  0.2128  0.7980  1.0
  O  O10  1  0.0800  0.0000  0.4782  1.0
  O  O11  1  0.4227  0.0000  0.9784  1.0
  O  O12  1  0.5912  0.5000  0.0211  1.0
  O  O13  1  0.9214  0.5000  0.5282  1.0
]