data_[Cu6Si6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.7549]
_cell_length_b [5.0963]
_cell_length_c [11.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CuSi]
_chemical_formula_sum '[Cu6 Si6]'
_cell_volume [158.1646]
_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
[
  Cu  Cu0  4  0.0000  0.2480  0.3613  1
  Si  Si1  2  0.0000  0.0000  0.0122  1
  Cu  Cu2  2  0.0000  0.0000  0.7014  1
  Si  Si3  2  0.0000  0.5000  0.0215  1
  Si  Si4  2  0.0000  0.5000  0.7089  1
]