data_[Ca2As2Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.6331]
_cell_length_b [4.0559]
_cell_length_c [7.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaAsPd4]
_chemical_formula_sum '[Ca2 As2 Pd8]'
_cell_volume [216.9280]
_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  0.2500  0.0000  0.3625  1.0
  As  As1  2  0.2500  0.0000  0.7791  1.0
  Pd  Pd2  4  0.0566  0.5000  0.7001  1.0
  Pd  Pd3  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd4  2  0.2500  0.5000  0.0591  1.0
]