data_[Ca2Ac2Cu2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1088]
_cell_length_b [4.9679]
_cell_length_c [7.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAcCuO4]
_chemical_formula_sum '[Ca2 Ac2 Cu2 O8]'
_cell_volume [209.5639]
_cell_formula_units_Z [2]
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  2  0.3446  0.2500  0.0609  1
  Ac  Ac1  2  0.2678  0.2500  0.5481  1
  Cu  Cu2  2  0.1659  0.7500  0.1959  1
  O  O3  4  0.0347  0.0131  0.7651  1
  O  O4  2  0.4208  0.7500  0.1192  1
  O  O5  2  0.4426  0.7500  0.6096  1
]