data_[Ca2Al24Fe10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.3882]
_cell_length_b [8.1325]
_cell_length_c [9.2157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaAl12Fe5]
_chemical_formula_sum '[Ca2 Al24 Fe10]'
_cell_volume [553.7194]
_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  0.0000  0.0000  0.5000  1
  Al  Al1  8  0.0000  0.3033  0.3266  1
  Al  Al2  8  0.1765  0.2688  0.0000  1
  Al  Al3  8  0.1918  0.0000  0.2350  1
  Fe  Fe4  4  0.0000  0.5000  0.1264  1
  Fe  Fe5  4  0.1667  0.5000  0.5000  1
  Fe  Fe6  2  0.0000  0.0000  0.0000  1
]