data_[Ca2Al2Cu4Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0046]
_cell_length_b [4.0189]
_cell_length_c [10.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaAlCu2Si]
_chemical_formula_sum '[Ca2 Al2 Cu4 Si2]'
_cell_volume [172.5814]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5595  1.0
  Al  Al1  2  0.0000  0.5000  0.3121  1.0
  Si  Si2  2  0.0000  0.0000  0.1697  1.0
  Cu  Cu3  2  0.0000  0.0000  0.9493  1.0
  Cu  Cu4  2  0.0000  0.5000  0.7973  1.0
]