data_[Ca12Al4Ga12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1285]
_cell_length_b [4.4825]
_cell_length_c [14.7560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3AlGa3]
_chemical_formula_sum '[Ca12 Al4 Ga12]'
_cell_volume [689.3331]
_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  4  0.0267  0.5000  0.3800  1
  Ca  Ca1  4  0.1067  0.5000  0.9224  1
  Ca  Ca2  4  0.2438  0.5000  0.2266  1
  Al  Al3  4  0.2399  0.0000  0.3999  1
  Ga  Ga4  4  0.0406  0.0000  0.2319  1
  Ga  Ga5  4  0.1036  0.0000  0.0759  1
  Ga  Ga6  4  0.1295  0.0000  0.5407  1
]