data_[Ca3Be2Pd1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Pd  2.2000  1.4000  0.8462
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4306]
_cell_length_b [5.4306]
_cell_length_c [6.3017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Be2PdO6]
_chemical_formula_sum '[Ca3 Be2 Pd1 O6]'
_cell_volume [160.9480]
_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  0.6895  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Be  Be2  2  0.3333  0.6667  0.2472  1
  Pd  Pd3  1  0.0000  0.0000  0.5000  1
  O  O4  6  0.1732  0.8268  0.2609  1
]