data_[Rb6Zr6Pd2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [C2/m]
_cell_length_a [14.2230]
_cell_length_b [7.5676]
_cell_length_c [9.4919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Zr3PdSe8]
_chemical_formula_sum '[Rb6 Zr6 Pd2 Se16]'
_cell_volume [870.6279]
_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
[
  Rb  Rb0  4  0.2500  0.2500  0.0000  1.0
  Rb  Rb1  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  4  0.2500  0.2500  0.5000  1.0
  Zr  Zr3  2  0.0000  0.5000  0.5000  1.0
  Pd  Pd4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  8  0.0203  0.2318  0.3263  1.0
  Se  Se6  4  0.2173  0.5000  0.2788  1.0
  Se  Se7  4  0.2296  0.5000  0.6931  1.0
]