data_[Ca8Al4Ga8]
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 [11.1375]
_cell_length_b [4.4522]
_cell_length_c [10.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2AlGa2]
_chemical_formula_sum '[Ca8 Al4 Ga8]'
_cell_volume [475.1274]
_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  0.0017  0.5000  0.3276  1.0
  Ca  Ca1  4  0.1886  0.5000  0.1061  1.0
  Al  Al2  4  0.2189  0.0000  0.3548  1.0
  Ga  Ga3  4  0.0178  0.0000  0.8859  1.0
  Ga  Ga4  4  0.1384  0.0000  0.5576  1.0
]