data_[Fe2Se2Cl14]
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 [6.6405]
_cell_length_b [8.6882]
_cell_length_c [10.8970]
_cell_angle_alpha [87.2709]
_cell_angle_beta [73.1201]
_cell_angle_gamma [85.1277]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeSeCl7]
_chemical_formula_sum '[Fe2 Se2 Cl14]'
_cell_volume [599.2552]
_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
[
  Fe  Fe0  1  0.5019  0.1226  0.1368  1.0
  Fe  Fe1  1  0.7308  0.5821  0.5345  1.0
  Se  Se2  1  0.1671  0.9543  0.5379  1.0
  Se  Se3  1  0.9835  0.4915  0.0908  1.0
  Cl  Cl4  1  0.0620  0.6460  0.4962  1.0
  Cl  Cl5  1  0.1091  0.7068  0.1230  1.0
  Cl  Cl6  1  0.2109  0.4405  0.9046  1.0
  Cl  Cl7  1  0.2789  0.3244  0.2136  1.0
  Cl  Cl8  1  0.3083  0.1665  0.5615  1.0
  Cl  Cl9  1  0.4540  0.0334  0.9658  1.0
  Cl  Cl10  1  0.4624  0.9304  0.2844  1.0
  Cl  Cl11  1  0.5080  0.7800  0.6207  1.0
  Cl  Cl12  1  0.6725  0.3897  0.6725  1.0
  Cl  Cl13  1  0.6828  0.5087  0.3531  1.0
  Cl  Cl14  1  0.7239  0.5949  0.0206  1.0
  Cl  Cl15  1  0.8351  0.1857  0.0935  1.0
  Cl  Cl16  1  0.9283  0.0558  0.4499  1.0
  Cl  Cl17  1  0.9640  0.9367  0.7358  1.0
]