data_[Fe1H2Cl5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5249]
_cell_length_b [6.8856]
_cell_length_c [7.2720]
_cell_angle_alpha [80.3503]
_cell_angle_beta [68.3445]
_cell_angle_gamma [69.2789]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeH2Cl5]
_chemical_formula_sum '[Fe1 H2 Cl5]'
_cell_volume [240.2666]
_cell_formula_units_Z [1]
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
[
  Fe  Fe0  1  0.9880  0.8967  0.0732  1
  H  H1  1  0.0395  0.4928  0.4740  1
  H  H2  1  0.6228  0.8529  0.8767  1
  Cl  Cl3  1  0.1857  0.3875  0.5838  1
  Cl  Cl4  1  0.4152  0.6860  0.9346  1
  Cl  Cl5  1  0.7429  0.7399  0.3119  1
  Cl  Cl6  1  0.7840  0.9863  0.8212  1
  Cl  Cl7  1  0.9989  0.1809  0.1475  1
]