data_[Ca6Si6]
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 [Imm2]
_cell_length_a [4.5583]
_cell_length_b [12.9679]
_cell_length_c [5.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaSi]
_chemical_formula_sum '[Ca6 Si6]'
_cell_volume [341.3004]
_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  4  0.0000  0.2057  0.8203  1
  Ca  Ca1  2  0.0000  0.5000  0.6566  1
  Si  Si2  4  0.0000  0.1431  0.3191  1
  Si  Si3  2  0.0000  0.0000  0.5626  1
]