data_[Ca24Mg92]
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 [Fm-3m]
_cell_length_a [14.5734]
_cell_length_b [14.5734]
_cell_length_c [14.5734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca6Mg23]
_chemical_formula_sum '[Ca24 Mg92]'
_cell_volume [3095.1538]
_cell_formula_units_Z [4]
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  24  0.0000  0.0000  0.2050  1
  Mg  Mg1  32  0.1211  0.1211  0.3789  1
  Mg  Mg2  32  0.1714  0.1714  0.1714  1
  Mg  Mg3  24  0.0000  0.2500  0.2500  1
  Mg  Mg4  4  0.0000  0.0000  0.5000  1
]