data_[Zr4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2723]
_cell_length_b [3.8051]
_cell_length_c [21.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrSe2]
_chemical_formula_sum '[Zr4 Se8]'
_cell_volume [926.1868]
_cell_formula_units_Z [4]
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  0.1374  0.2500  0.4743  1
  Zr  Zr1  2  0.4222  0.7500  0.4197  1
  Se  Se2  2  0.0904  0.7500  0.5611  1
  Se  Se3  2  0.1898  0.7500  0.3894  1
  Se  Se4  2  0.3651  0.2500  0.5128  1
  Se  Se5  2  0.4889  0.2500  0.3473  1
]