data_[Zr4Pd4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0041]
_cell_length_b [6.8407]
_cell_length_c [8.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrPdSe2]
_chemical_formula_sum '[Zr4 Pd4 Se8]'
_cell_volume [409.3935]
_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  0.4522  0.5459  0.1821  1
  Pd  Pd1  4  0.3928  0.1637  0.9447  1
  Se  Se2  4  0.2003  0.2397  0.6135  1
  Se  Se3  4  0.2884  0.7088  0.8347  1
]