data_[Ca8Si8]
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 [P2_12_12_1]
_cell_length_a [5.9427]
_cell_length_b [5.9891]
_cell_length_c [10.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaSi]
_chemical_formula_sum '[Ca8 Si8]'
_cell_volume [379.6402]
_cell_formula_units_Z [8]
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  0.0991  0.9028  0.9328  1.0
  Ca  Ca1  4  0.1654  0.6530  0.2792  1.0
  Si  Si2  4  0.0973  0.4384  0.0307  1.0
  Si  Si3  4  0.1688  0.8416  0.6383  1.0
]