data_[Ca2Ti2Nb4O16]
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
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0894]
_cell_length_b [6.6206]
_cell_length_c [6.4597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTiNb2O8]
_chemical_formula_sum '[Ca2 Ti2 Nb4 O16]'
_cell_volume [303.0561]
_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  0.0000  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  4  0.0356  0.5000  0.7543  1.0
  O  O3  8  0.0083  0.2062  0.2143  1.0
  O  O4  4  0.1772  0.5000  0.5109  1.0
  O  O5  4  0.2017  0.5000  0.9959  1.0
]