data_[Ca13Cd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9491]
_cell_length_b [9.2043]
_cell_length_c [10.0601]
_cell_angle_alpha [67.5320]
_cell_angle_beta [79.4726]
_cell_angle_gamma [80.7925]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca13Cd2]
_chemical_formula_sum '[Ca13 Cd2]'
_cell_volume [581.7241]
_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  0.0383  0.4220  0.6982  1.0
  Ca  Ca1  2  0.2130  0.1730  0.2362  1.0
  Ca  Ca2  2  0.2559  0.5943  0.9444  1.0
  Ca  Ca3  2  0.2685  0.9972  0.6391  1.0
  Ca  Ca4  2  0.4523  0.3795  0.4094  1.0
  Ca  Ca5  2  0.4752  0.7984  0.1593  1.0
  Ca  Ca6  1  0.0000  0.0000  0.0000  1.0
  Cd  Cd7  2  0.1373  0.7825  0.4586  1.0
]