data_[Li3Ca6Zn36Cu9]
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
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8989]
_cell_length_b [8.8989]
_cell_length_c [16.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCa2(Zn4Cu)3]
_chemical_formula_sum '[Li3 Ca6 Zn36 Cu9]'
_cell_volume [1127.9036]
_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  3  0.0000  0.0000  0.0000  1
  Ca  Ca1  6  0.0000  0.0000  0.3915  1
  Zn  Zn2  18  0.0068  0.5034  0.6434  1
  Zn  Zn3  18  0.0238  0.5119  0.8119  1
  Cu  Cu4  9  0.0000  0.5000  0.5000  1
]