data_[Ba4Er8Pd4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1584]
_cell_length_b [13.9281]
_cell_length_c [14.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaEr2PdSe4]
_chemical_formula_sum '[Ba4 Er8 Pd4 Se16]'
_cell_volume [832.3374]
_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
[
  Ba  Ba0  4  0.0000  0.1211  0.7500  1.0
  Er  Er1  8  0.0000  0.3681  0.5732  1.0
  Pd  Pd2  4  0.0000  0.1558  0.2500  1.0
  Se  Se3  8  0.0000  0.2682  0.1057  1.0
  Se  Se4  4  0.0000  0.0000  0.0000  1.0
  Se  Se5  4  0.0000  0.4517  0.7500  1.0
]