data_[Zr4Nb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1307]
_cell_length_b [12.8430]
_cell_length_c [12.0126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrNb2Se5]
_chemical_formula_sum '[Zr4 Nb8 Se20]'
_cell_volume [791.5647]
_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  4  0.0000  0.1994  0.2500  1
  Nb  Nb1  8  0.0000  0.1741  0.5286  1
  Se  Se2  8  0.0000  0.0394  0.1171  1
  Se  Se3  8  0.0000  0.3500  0.0800  1
  Se  Se4  4  0.0000  0.2380  0.7500  1
]