data_[Ca9Mg3Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6896]
_cell_length_b [5.6896]
_cell_length_c [26.8308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3MgAl8]
_chemical_formula_sum '[Ca9 Mg3 Al24]'
_cell_volume [752.1956]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0021  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4989  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6246  1.0
  Mg  Mg3  3  0.0000  0.0000  0.1249  1.0
  Al  Al4  9  0.0011  0.5005  0.0635  1.0
  Al  Al5  9  0.1675  0.3350  0.8947  1.0
  Al  Al6  3  0.0000  0.0000  0.3122  1.0
  Al  Al7  3  0.0000  0.0000  0.8127  1.0
]