data_[Ca12Fe28Si24O96]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.0368]
_cell_length_b [12.0368]
_cell_length_c [12.0368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Ca3Fe7(SiO4)6]
_chemical_formula_sum '[Ca12 Fe28 Si24 O96]'
_cell_volume [1743.9579]
_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  12  0.0000  0.2500  0.1250  1
  Fe  Fe1  16  0.0026  0.4974  0.5026  1
  Fe  Fe2  12  0.0000  0.2500  0.6250  1
  Si  Si3  24  0.0000  0.2500  0.3781  1
  O  O4  48  0.0332  0.0522  0.6582  1
  O  O5  48  0.0411  0.4514  0.1548  1
]