data_[Ca4Ga8Cu36]
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 [I4_1/amd]
_cell_length_a [10.1730]
_cell_length_b [10.1730]
_cell_length_c [6.6284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CaGa2Cu9]
_chemical_formula_sum '[Ca4 Ga8 Cu36]'
_cell_volume [685.9727]
_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  4  0.0000  0.0000  0.5000  1
  Ga  Ga1  8  0.0000  0.2500  0.1250  1
  Cu  Cu2  32  0.1225  0.2087  0.8065  1
  Cu  Cu3  4  0.0000  0.0000  0.0000  1
]