data_[Ca2P7Pd12]
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 [P-3]
_cell_length_a [9.7997]
_cell_length_b [9.7997]
_cell_length_c [4.0102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ca2P7Pd12]
_chemical_formula_sum '[Ca2 P7 Pd12]'
_cell_volume [333.5203]
_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  0.3333  0.6667  0.7495  1
  P  P1  6  0.1185  0.4122  0.2479  1
  P  P2  1  0.0000  0.0000  0.5000  1
  Pd  Pd3  6  0.0617  0.6215  0.2501  1
  Pd  Pd4  6  0.1039  0.8529  0.7600  1
]