data_[Ca8Cu8Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3237]
_cell_length_b [5.5552]
_cell_length_c [7.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2Cu2Si]
_chemical_formula_sum '[Ca8 Cu8 Si4]'
_cell_volume [397.4798]
_cell_formula_units_Z [4]
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  8  0.1531  0.1234  0.6555  1.0
  Cu  Cu1  8  0.1251  0.3739  0.0003  1.0
  Si  Si2  4  0.0000  0.3711  0.2500  1.0
]