data_[Li24Ca9Mg6]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7317]
_cell_length_b [5.7317]
_cell_length_c [36.6360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li8Ca3Mg2]
_chemical_formula_sum '[Li24 Ca9 Mg6]'
_cell_volume [1042.3186]
_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  18  0.0058  0.5029  0.8031  1
  Li  Li1  6  0.0000  0.0000  0.6764  1
  Ca  Ca2  6  0.0000  0.0000  0.7584  1
  Ca  Ca3  3  0.0000  0.0000  0.0000  1
  Mg  Mg4  6  0.0000  0.0000  0.3974  1
]