data_[Ca4Sn2B2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0690]
_cell_length_b [5.8225]
_cell_length_c [7.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2SnBPd6]
_chemical_formula_sum '[Ca4 Sn2 B2 Pd12]'
_cell_volume [384.5550]
_cell_formula_units_Z [2]
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  4  0.2319  0.5000  0.6829  1
  Sn  Sn1  2  0.0000  0.0000  0.5000  1
  B  B2  2  0.0000  0.5000  0.0000  1
  Pd  Pd3  8  0.0357  0.2365  0.8325  1
  Pd  Pd4  4  0.2285  0.5000  0.1860  1
]