data_[Ca6Mn3B3Pd18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8080]
_cell_length_b [5.8080]
_cell_length_c [18.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2MnBPd6]
_chemical_formula_sum '[Ca6 Mn3 B3 Pd18]'
_cell_volume [552.7521]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2784  1
  Mn  Mn1  3  0.0000  0.0000  0.0000  1
  B  B2  3  -0.0000  -0.0000  0.5000  1
  Pd  Pd3  18  0.0146  0.5073  0.7733  1
]