data_[Ca8Cu10]
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
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.4346]
_cell_length_b [10.4346]
_cell_length_c [4.0766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca4Cu5]
_chemical_formula_sum '[Ca8 Cu10]'
_cell_volume [443.8648]
_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  8  0.0000  0.2733  0.0000  1
  Cu  Cu1  8  0.2052  0.2052  0.5000  1
  Cu  Cu2  2  0.0000  0.0000  0.0000  1
]