data_[Ca2Ti4W2O16]
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
  W  2.3600  1.3500  0.7667
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3296]
_cell_length_b [6.4022]
_cell_length_c [6.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTi2WO8]
_chemical_formula_sum '[Ca2 Ti4 W2 O16]'
_cell_volume [307.9465]
_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
  Ti  Ti1  4  0.0514  0.5000  0.7256  1
  W  W2  2  0.0000  0.0000  0.0000  1
  O  O3  8  0.0027  0.2115  0.7860  1
  O  O4  4  0.1726  0.5000  0.5054  1
  O  O5  4  0.2356  0.5000  0.9543  1
]