data_[Cr1As1Pd5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9742]
_cell_length_b [3.9742]
_cell_length_c [6.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CrAsPd5]
_chemical_formula_sum '[Cr1 As1 Pd5]'
_cell_volume [110.3025]
_cell_formula_units_Z [1]
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
[
  Cr  Cr0  1  0.5000  0.5000  0.0000  1
  As  As1  1  0.0000  0.0000  0.5000  1
  Pd  Pd2  4  0.0000  0.5000  0.2814  1
  Pd  Pd3  1  0.0000  0.0000  0.0000  1
]