data_[Ca16Mg24]
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 [Fdd2]
_cell_length_a [11.3501]
_cell_length_b [30.0301]
_cell_length_c [3.5335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ca2Mg3]
_chemical_formula_sum '[Ca16 Mg24]'
_cell_volume [1204.3816]
_cell_formula_units_Z [8]
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  16  0.0214  0.3041  0.6689  1
  Mg  Mg1  16  0.0288  0.4030  0.0914  1
  Mg  Mg2  8  0.0000  0.0000  0.9795  1
]