data_[Na4Ca6Ti2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [C2/m]
_cell_length_a [5.8439]
_cell_length_b [10.0014]
_cell_length_c [5.5848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ca3TiO6]
_chemical_formula_sum '[Na4 Ca6 Ti2 O12]'
_cell_volume [304.7129]
_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
[
  Na  Na0  4  0.0000  0.3335  0.0000  1.0
  Ca  Ca1  4  0.0000  0.1690  0.5000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
  Ti  Ti3  2  0.0000  0.0000  0.0000  1.0
  O  O4  8  0.2225  0.1448  0.2376  1.0
  O  O5  4  0.2055  0.0000  0.7754  1.0
]