data_[Cs2Ca2Fe4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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/m]
_cell_length_a [10.9208]
_cell_length_b [7.4051]
_cell_length_c [10.2254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCa(FeCl4)2]
_chemical_formula_sum '[Cs2 Ca2 Fe4 Cl16]'
_cell_volume [818.7311]
_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
[
  Cs  Cs0  2  0.0000  0.0000  0.5000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.1092  0.5000  0.7915  1.0
  Cl  Cl3  8  0.0143  0.2528  0.2020  1.0
  Cl  Cl4  4  0.1851  0.5000  0.6031  1.0
  Cl  Cl5  4  0.2456  0.5000  0.9771  1.0
]