data_[Ca4Ti4V4O20]
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
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7221]
_cell_length_b [9.1054]
_cell_length_c [7.2777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTiVO5]
_chemical_formula_sum '[Ca4 Ti4 V4 O20]'
_cell_volume [409.7252]
_cell_formula_units_Z [4]
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  4  0.0000  0.3201  0.2500  1.0
  Ti  Ti1  4  0.0000  0.0000  0.0000  1.0
  V  V2  4  0.0000  0.3241  0.7500  1.0
  O  O3  8  0.0966  0.2056  0.5991  1.0
  O  O4  8  0.1862  0.4522  0.9202  1.0
  O  O5  4  0.0000  0.0637  0.2500  1.0
]