data_[Ca4Sn4Pd6]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8966]
_cell_length_b [3.9196]
_cell_length_c [7.4202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Sn2Pd3]
_chemical_formula_sum '[Ca4 Sn4 Pd6]'
_cell_volume [313.6903]
_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  0.1132  0.0000  0.7662  1.0
  Sn  Sn1  4  0.1640  0.0000  0.2406  1.0
  Pd  Pd2  4  0.1078  0.5000  0.4404  1.0
  Pd  Pd3  2  0.0000  0.5000  0.0000  1.0
]