data_[Zr4Pb4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1411]
_cell_length_b [3.4998]
_cell_length_c [17.7057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrPbSe2]
_chemical_formula_sum '[Zr4 Pb4 Se8]'
_cell_volume [442.5129]
_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  0.1320  0.7500  0.8103  1
  Pb  Pb1  4  0.0342  0.2500  0.5875  1
  Se  Se2  4  0.1380  0.2500  0.9248  1
  Se  Se3  4  0.1576  0.7500  0.2237  1
]