data_[Ca12Al8Cu12]
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 [Pnma]
_cell_length_a [7.6642]
_cell_length_b [14.8191]
_cell_length_c [6.2291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Al2Cu3]
_chemical_formula_sum '[Ca12 Al8 Cu12]'
_cell_volume [707.4808]
_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  8  0.0015  0.1050  0.3536  1
  Ca  Ca1  4  0.1416  0.7500  0.1134  1
  Al  Al2  8  0.1563  0.0970  0.8605  1
  Cu  Cu3  8  0.1466  0.5410  0.0828  1
  Cu  Cu4  4  0.2098  0.2500  0.0648  1
]