data_[Ca2Mg28Al2]
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 [Amm2]
_cell_length_a [10.4605]
_cell_length_b [6.3749]
_cell_length_c [11.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaMg14Al]
_chemical_formula_sum '[Ca2 Mg28 Al2]'
_cell_volume [745.7024]
_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  2  0.5000  0.0000  0.6684  1.0
  Mg  Mg1  8  0.2461  0.2449  0.0830  1.0
  Mg  Mg2  4  0.0000  0.2474  0.4168  1.0
  Mg  Mg3  4  0.2415  0.0000  0.8356  1.0
  Mg  Mg4  4  0.2564  0.0000  0.3316  1.0
  Mg  Mg5  4  0.5000  0.2446  0.9191  1.0
  Mg  Mg6  2  0.0000  0.0000  0.1677  1.0
  Mg  Mg7  2  0.0000  0.0000  0.6661  1.0
  Al  Al8  2  0.5000  0.0000  0.1596  1.0
]