data_[Ca3Er3Sn6Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7828]
_cell_length_b [4.7828]
_cell_length_c [23.6913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaEr(SnPd2)2]
_chemical_formula_sum '[Ca3 Er3 Sn6 Pd12]'
_cell_volume [469.3397]
_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  3  0.0000  0.0000  0.0000  1.0
  Er  Er1  3  -0.0000  -0.0000  0.5000  1.0
  Sn  Sn2  6  0.0000  0.0000  0.2512  1.0
  Pd  Pd3  6  0.0000  0.0000  0.1267  1.0
  Pd  Pd4  6  0.0000  0.0000  0.3803  1.0
]