data_[Ca4Fe8Cl32]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.0133]
_cell_length_b [8.9041]
_cell_length_c [12.3665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(FeCl4)2]
_chemical_formula_sum '[Ca4 Fe8 Cl32]'
_cell_volume [1528.7410]
_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  0.0015  0.2500  1
  Fe  Fe1  8  0.0893  0.2452  0.0384  1
  Cl  Cl2  8  0.0614  0.2204  0.6635  1
  Cl  Cl3  8  0.0944  0.2248  0.2238  1
  Cl  Cl4  8  0.1509  0.4561  0.0474  1
  Cl  Cl5  8  0.1618  0.9516  0.5268  1
]