data_[Zr8Fe2Se16]
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 [C2/m]
_cell_length_a [12.3748]
_cell_length_b [7.5199]
_cell_length_c [8.9579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4FeSe8]
_chemical_formula_sum '[Zr8 Fe2 Se16]'
_cell_volume [604.9290]
_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  4  0.0000  0.2572  0.5000  1
  Zr  Zr1  4  0.2489  0.5000  0.9950  1
  Fe  Fe2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.1995  0.2507  0.1677  1
  Se  Se4  4  0.0481  0.0000  0.3332  1
  Se  Se5  4  0.0483  0.5000  0.3324  1
]