data_[Ca4Mg4Al4]
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 [Pnma]
_cell_length_a [7.9390]
_cell_length_b [4.4297]
_cell_length_c [8.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaMgAl]
_chemical_formula_sum '[Ca4 Mg4 Al4]'
_cell_volume [312.4681]
_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  4  0.0219  0.2500  0.6763  1.0
  Mg  Mg1  4  0.1395  0.2500  0.0629  1.0
  Al  Al2  4  0.2283  0.7500  0.8744  1.0
]