data_[Li3Ca9Cu24]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.1801]
_cell_length_b [5.1801]
_cell_length_c [25.2614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCa3Cu8]
_chemical_formula_sum '[Li3 Ca9 Cu24]'
_cell_volume [587.0346]
_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  0.8712  1.0
  Ca  Ca1  3  0.0000  0.0000  0.3768  1.0
  Ca  Ca2  3  0.0000  0.0000  0.5061  1.0
  Ca  Ca3  3  0.0000  0.0000  0.9925  1.0
  Cu  Cu4  9  0.0016  0.5008  0.4392  1.0
  Cu  Cu5  9  0.0046  0.5023  0.9367  1.0
  Cu  Cu6  3  0.0000  0.0000  0.1883  1.0
  Cu  Cu7  3  0.0000  0.0000  0.6874  1.0
]