data_[Li9Ca6Ga3Cu36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [5.8872]
_cell_length_b [5.8872]
_cell_length_c [28.9915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Ca2GaCu12]
_chemical_formula_sum '[Li9 Ca6 Ga3 Cu36]'
_cell_volume [870.2077]
_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
[
  Li  Li0  9  0.0000  0.5000  0.5000  1
  Ca  Ca1  6  0.0000  0.0000  0.3557  1
  Ga  Ga2  3  0.0000  0.0000  0.0000  1
  Cu  Cu3  18  0.0407  0.5204  0.5976  1
  Cu  Cu4  18  0.0641  0.5320  0.1168  1
]