data_[Ca6Ga6Cu45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5322]
_cell_length_b [8.5322]
_cell_length_c [12.7793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Ga2Cu15]
_chemical_formula_sum '[Ca6 Ga6 Cu45]'
_cell_volume [805.6706]
_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  6  0.0000  0.0000  0.3478  1.0
  Ga  Ga1  6  0.0000  0.0000  0.0994  1.0
  Cu  Cu2  18  0.0000  0.3006  0.0000  1.0
  Cu  Cu3  18  0.0021  0.5010  0.8447  1.0
  Cu  Cu4  9  0.0000  0.5000  0.5000  1.0
]