data_[Ca8Ti4Cu4O20]
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
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.0852]
_cell_length_b [13.8436]
_cell_length_c [10.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2TiCuO5]
_chemical_formula_sum '[Ca8 Ti4 Cu4 O20]'
_cell_volume [427.9378]
_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  0.1064  0.6861  1
  Ca  Ca1  4  0.0000  0.1279  0.2939  1
  Ti  Ti2  4  0.0000  0.2214  0.0105  1
  Cu  Cu3  4  0.0000  0.4639  0.4603  1
  O  O4  4  0.0000  0.0698  0.0587  1
  O  O5  4  0.0000  0.2789  0.6459  1
  O  O6  4  0.0000  0.2942  0.3833  1
  O  O7  4  0.0000  0.3548  0.0048  1
  O  O8  4  0.0000  0.4994  0.7806  1
]