data_[Ca9Al3Cu24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.1537]
_cell_length_b [5.1537]
_cell_length_c [25.6442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3AlCu8]
_chemical_formula_sum '[Ca9 Al3 Cu24]'
_cell_volume [589.8650]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0073  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4950  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6232  1.0
  Al  Al3  3  0.0000  0.0000  0.1283  1.0
  Cu  Cu4  9  0.1680  0.3359  0.3979  1.0
  Cu  Cu5  9  0.1685  0.3370  0.8928  1.0
  Cu  Cu6  3  0.0000  0.0000  0.3125  1.0
  Cu  Cu7  3  0.0000  0.0000  0.8117  1.0
]