data_[Ca2Pd4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2019]
_cell_length_b [9.3384]
_cell_length_c [18.2081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaPd2Se3]
_chemical_formula_sum '[Ca2 Pd4 Se6]'
_cell_volume [1054.5266]
_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
[
  Ca  Ca0  2  0.4504  0.5000  0.4818  1
  Pd  Pd1  4  0.4604  0.1538  0.5234  1
  Se  Se2  4  0.2071  0.2506  0.4317  1
  Se  Se3  2  0.1596  0.5000  0.6079  1
]