data_[Ca4Fe12Si8H4O36]
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
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9795]
_cell_length_b [8.8964]
_cell_length_c [13.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaFe3Si2HO9]
_chemical_formula_sum '[Ca4 Fe12 Si8 H4 O36]'
_cell_volume [697.0697]
_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  0.2465  0.1314  0.6880  1
  Fe  Fe1  4  0.0033  0.5486  0.3895  1
  Fe  Fe2  4  0.2495  0.2406  0.4416  1
  Fe  Fe3  4  0.4974  0.5518  0.3894  1
  Si  Si4  4  0.2483  0.6313  0.9584  1
  Si  Si5  4  0.2526  0.7257  0.1793  1
  H  H6  4  0.2595  0.0654  0.2743  1
  O  O7  4  0.0160  0.7262  0.9361  1
  O  O8  4  0.0206  0.6748  0.6717  1
  O  O9  4  0.2490  0.0265  0.3972  1
  O  O10  4  0.2538  0.5995  0.0842  1
  O  O11  4  0.2610  0.1092  0.2038  1
  O  O12  4  0.2610  0.6066  0.2772  1
  O  O13  4  0.2719  0.0311  0.9893  1
  O  O14  4  0.4793  0.6685  0.6701  1
  O  O15  4  0.4798  0.7272  0.9338  1
]