data_[Ca84Si114]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6498]
_cell_length_b [8.6498]
_cell_length_c [68.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca14Si19]
_chemical_formula_sum '[Ca84 Si114]'
_cell_volume [4442.0950]
_cell_formula_units_Z [6]
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  36  0.0038  0.7599  0.6871  1
  Ca  Ca1  18  0.0000  0.2486  0.2500  1
  Ca  Ca2  12  0.0000  0.0000  0.0546  1
  Ca  Ca3  12  0.0000  0.0000  0.1101  1
  Ca  Ca4  6  0.0000  0.0000  0.0000  1
  Si  Si5  36  0.0077  0.2795  0.7199  1
  Si  Si6  36  0.0219  0.4287  0.8093  1
  Si  Si7  18  0.0000  0.4164  0.7500  1
  Si  Si8  12  0.0000  0.0000  0.1531  1
  Si  Si9  12  0.0000  0.0000  0.2189  1
]