data_[Zr2Pd4Se6]
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/m]
_cell_length_a [7.0814]
_cell_length_b [3.8365]
_cell_length_c [10.6605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrPd2Se3]
_chemical_formula_sum '[Zr2 Pd4 Se6]'
_cell_volume [284.0782]
_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  2  0.2182  0.2500  0.7046  1.0
  Pd  Pd1  2  0.0816  0.2500  0.4286  1.0
  Pd  Pd2  2  0.4128  0.7500  0.9134  1.0
  Se  Se3  2  0.0399  0.7500  0.8169  1.0
  Se  Se4  2  0.2988  0.7500  0.5261  1.0
  Se  Se5  2  0.4228  0.7500  0.1688  1.0
]