data_[Ca3Ti4Pb1O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Pb  2.3300  1.8000  1.1225
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5035]
_cell_length_b [7.7486]
_cell_length_c [5.5696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca3Ti4PbO12]
_chemical_formula_sum '[Ca3 Ti4 Pb1 O12]'
_cell_volume [237.5000]
_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  0.0059  0.5000  0.5239  1.0
  Ca  Ca1  1  0.0088  0.0000  0.4572  1.0
  Ca  Ca2  1  0.4957  0.0000  0.9507  1.0
  Ti  Ti3  2  0.0019  0.2436  0.9842  1.0
  Ti  Ti4  2  0.5114  0.2475  0.4810  1.0
  Pb  Pb5  1  0.5043  0.5000  0.9985  1.0
  O  O6  2  0.2075  0.2071  0.7250  1.0
  O  O7  2  0.2852  0.2101  0.2231  1.0
  O  O8  2  0.7126  0.2660  0.7924  1.0
  O  O9  2  0.7915  0.2842  0.3050  1.0
  O  O10  1  0.0417  0.5000  0.9797  1.0
  O  O11  1  0.4322  0.5000  0.5172  1.0
  O  O12  1  0.5676  0.0000  0.5153  1.0
  O  O13  1  0.9237  0.0000  0.0361  1.0
]