data_[Ca16Al2Ga4]
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 [18.4899]
_cell_length_b [5.3392]
_cell_length_c [7.5003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8AlGa2]
_chemical_formula_sum '[Ca16 Al2 Ga4]'
_cell_volume [691.6833]
_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  4  0.0286  0.0000  0.7850  1
  Ca  Ca1  4  0.0987  0.5000  0.4545  1
  Ca  Ca2  4  0.1704  0.5000  0.9580  1
  Ca  Ca3  4  0.1964  0.0000  0.3003  1
  Al  Al4  2  0.0000  0.5000  0.0000  1
  Ga  Ga5  4  0.1794  0.0000  0.6917  1
]