data_[Ca3P4Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.0791]
_cell_length_b [4.1157]
_cell_length_c [12.1732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ca3(PPd)4]
_chemical_formula_sum '[Ca3 P4 Pd4]'
_cell_volume [204.3688]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.2977  1
  Ca  Ca1  1  0.0000  0.5000  0.0000  1
  P  P2  2  0.5000  0.0000  0.0923  1
  P  P3  2  0.5000  0.5000  0.3814  1
  Pd  Pd4  2  0.5000  0.5000  0.1877  1
  Pd  Pd5  1  0.0000  0.5000  0.5000  1
  Pd  Pd6  1  0.5000  0.0000  0.5000  1
]