data_[Fe3Se3Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4182]
_cell_length_b [8.8898]
_cell_length_c [18.6219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [98.8657]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe3Se3Cl4]
_chemical_formula_sum '[Fe3 Se3 Cl4]'
_cell_volume [886.2442]
_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  0.0813  0.4362  0.4842  1
  Fe  Fe1  1  0.1155  0.1402  0.5063  1
  Fe  Fe2  1  0.6640  0.2606  0.4882  1
  Se  Se3  1  0.3557  0.3419  0.5687  1
  Se  Se4  1  0.7962  0.1344  0.5938  1
  Se  Se5  1  0.8794  0.9043  0.5464  1
  Cl  Cl6  1  0.2099  0.6605  0.5313  1
  Cl  Cl7  1  0.4071  0.0462  0.4395  1
  Cl  Cl8  1  0.7173  0.5093  0.4423  1
  Cl  Cl9  1  0.9852  0.2449  0.3993  1
]