data_[Ca20Cu24O48]
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 [P2/c]
_cell_length_a [10.9366]
_cell_length_b [6.4611]
_cell_length_c [16.9955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ca5(CuO2)6]
_chemical_formula_sum '[Ca20 Cu24 O48]'
_cell_volume [1158.0046]
_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  0.2466  0.2581  0.6469  1
  Ca  Ca1  4  0.2490  0.2464  0.0494  1
  Ca  Ca2  4  0.2510  0.2445  0.2520  1
  Ca  Ca3  4  0.2525  0.2525  0.4531  1
  Ca  Ca4  4  0.2540  0.2539  0.8562  1
  Cu  Cu5  4  0.0022  0.0135  0.8348  1
  Cu  Cu6  4  0.0023  0.4897  0.4181  1
  Cu  Cu7  4  0.4982  0.4919  0.0823  1
  Cu  Cu8  4  0.4989  0.0114  0.6654  1
  Cu  Cu9  2  0.0000  0.0000  0.0000  1
  Cu  Cu10  2  0.0000  0.4862  0.2500  1
  Cu  Cu11  2  0.5000  0.0000  0.0000  1
  Cu  Cu12  2  0.5000  0.4901  0.2500  1
  O  O13  4  0.1175  0.4945  0.6882  1
  O  O14  4  0.1185  0.0229  0.7689  1
  O  O15  4  0.1207  0.0357  0.1074  1
  O  O16  4  0.1238  0.4569  0.3506  1
  O  O17  4  0.1253  0.4463  0.5233  1
  O  O18  4  0.1269  0.0527  0.9360  1
  O  O19  4  0.3748  0.0567  0.5647  1
  O  O20  4  0.3758  0.4397  0.9774  1
  O  O21  4  0.3772  0.4564  0.1495  1
  O  O22  4  0.3782  0.0445  0.3920  1
  O  O23  4  0.3815  0.4856  0.8111  1
  O  O24  4  0.3818  0.0195  0.7303  1
]