data_[Ca2Al2Ga2Cu4]
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
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9677]
_cell_length_b [4.1649]
_cell_length_c [10.9895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaAlGaCu2]
_chemical_formula_sum '[Ca2 Al2 Ga2 Cu4]'
_cell_volume [181.6041]
_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  0.5534  1.0
  Al  Al1  2  0.0000  0.5000  0.3122  1.0
  Ga  Ga2  2  0.0000  0.0000  0.1679  1.0
  Cu  Cu3  2  0.0000  0.0000  0.9444  1.0
  Cu  Cu4  2  0.0000  0.5000  0.8099  1.0
]