data_[Zr2Fe2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [18.8858]
_cell_length_b [5.3958]
_cell_length_c [7.8586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [ZrFeSe3]
_chemical_formula_sum '[Zr2 Fe2 Se6]'
_cell_volume [800.8250]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.6304  1
  Fe  Fe1  2  0.0000  0.0000  0.2728  1
  Se  Se2  4  0.1029  0.0929  0.4188  1
  Se  Se3  2  0.0000  0.0000  0.9876  1
]