data_[Cr2Fe4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7240]
_cell_length_b [3.5439]
_cell_length_c [6.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cr(FeSe2)2]
_chemical_formula_sum '[Cr2 Fe4 Se8]'
_cell_volume [247.8471]
_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
[
  Cr  Cr0  2  0.2580  0.5000  0.7881  1.0
  Fe  Fe1  2  0.2429  0.0000  0.2096  1.0
  Fe  Fe2  2  0.4981  0.0000  0.5040  1.0
  Se  Se3  2  0.1138  0.5000  0.9474  1.0
  Se  Se4  2  0.1328  0.0000  0.4680  1.0
  Se  Se5  2  0.3662  0.5000  0.5265  1.0
  Se  Se6  2  0.3881  0.0000  0.0563  1.0
]