data_[Fe5Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [5.7274]
_cell_length_b [5.7274]
_cell_length_c [19.8185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Fe5Cl6]
_chemical_formula_sum '[Fe5 Cl6]'
_cell_volume [563.0141]
_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  3  0.0000  0.4207  0.5461  1
  Fe  Fe1  2  0.3333  0.6667  0.4488  1
  Cl  Cl2  3  0.0000  0.6769  0.3870  1
  Cl  Cl3  2  0.3333  0.6667  0.6301  1
  Cl  Cl4  1  0.0000  0.0000  0.5428  1
]