data_[Ca2Ga12Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1601]
_cell_length_b [8.6190]
_cell_length_c [8.7613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca(GaCu)6]
_chemical_formula_sum '[Ca2 Ga12 Cu12]'
_cell_volume [389.6554]
_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  0.0000  1.0
  Ga  Ga1  4  0.0000  0.0000  0.3489  1.0
  Ga  Ga2  4  0.0000  0.3476  0.0000  1.0
  Ga  Ga3  4  0.0000  0.5000  0.3042  1.0
  Cu  Cu4  8  0.2500  0.2500  0.2500  1.0
  Cu  Cu5  4  0.0000  0.2666  0.5000  1.0
]