data_[Ca16Mg2Al4]
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 [Immm]
_cell_length_a [5.3178]
_cell_length_b [8.9433]
_cell_length_c [15.3756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca8MgAl2]
_chemical_formula_sum '[Ca16 Mg2 Al4]'
_cell_volume [731.2384]
_cell_formula_units_Z [2]
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  8  0.0000  0.2103  0.3391  1
  Ca  Ca1  4  0.0000  0.0000  0.1453  1
  Ca  Ca2  4  0.0000  0.3167  0.0000  1
  Mg  Mg3  2  0.0000  0.5000  0.5000  1
  Al  Al4  4  0.0000  0.5000  0.1958  1
]