data_[Ca4Ti4Si4O20]
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
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6637]
_cell_length_b [8.7737]
_cell_length_c [7.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTiSiO5]
_chemical_formula_sum '[Ca4 Ti4 Si4 O20]'
_cell_volume [380.6526]
_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  0.1717  0.7500  1.0
  Ti  Ti1  4  0.0000  0.5000  0.0000  1.0
  Si  Si2  4  0.0000  0.1803  0.2500  1.0
  O  O3  8  0.0991  0.2865  0.1156  1.0
  O  O4  8  0.1860  0.0633  0.4078  1.0
  O  O5  4  0.0000  0.4311  0.7500  1.0
]