data_[Ca8Cu8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4049]
_cell_length_b [3.0370]
_cell_length_c [8.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCuO2]
_chemical_formula_sum '[Ca8 Cu8 O16]'
_cell_volume [430.0920]
_cell_formula_units_Z [8]
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  0.1565  0.0000  0.4567  1
  Ca  Ca1  4  0.2072  0.5000  0.8225  1
  Cu  Cu2  4  0.0223  0.0000  0.6834  1
  Cu  Cu3  4  0.1206  0.5000  0.1188  1
  O  O4  4  0.0522  0.5000  0.2843  1
  O  O5  4  0.0941  0.5000  0.6423  1
  O  O6  4  0.1650  0.0000  0.0111  1
  O  O7  4  0.2379  0.5000  0.3405  1
]