data_[Ca24Mg18]
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
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9853]
_cell_length_b [14.9853]
_cell_length_c [7.0282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca4Mg3]
_chemical_formula_sum '[Ca24 Mg18]'
_cell_volume [1366.8063]
_cell_formula_units_Z [6]
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  18  0.0508  0.2489  0.1738  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  3  0.0000  0.0000  0.5000  1.0
  Mg  Mg3  18  0.0494  0.2330  0.6790  1.0
]