data_[Ca4Al4Ga4Cu4]
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 [Amm2]
_cell_length_a [5.2589]
_cell_length_b [5.1243]
_cell_length_c [16.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaAlGaCu]
_chemical_formula_sum '[Ca4 Al4 Ga4 Cu4]'
_cell_volume [442.5592]
_cell_formula_units_Z [4]
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  0.2095  1
  Ca  Ca1  2  0.0000  0.0000  0.5677  1
  Al  Al2  4  0.2619  0.0000  0.7675  1
  Ga  Ga3  4  0.2570  0.0000  0.3851  1
  Cu  Cu4  2  0.0000  0.0000  0.0298  1
  Cu  Cu5  2  0.0000  0.0000  0.8878  1
]