data_[Ca4Fe8Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.5664]
_cell_length_b [7.2019]
_cell_length_c [5.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaFe2Si3]
_chemical_formula_sum '[Ca4 Fe8 Si12]'
_cell_volume [354.4845]
_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  0.0000  0.3441  0.2500  1.0
  Fe  Fe1  8  0.1959  0.0000  0.0000  1.0
  Si  Si2  8  0.1951  0.2817  0.7500  1.0
  Si  Si3  4  0.0000  0.0680  0.7500  1.0
]