data_[Ca16Ga4Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4661]
_cell_length_b [5.2547]
_cell_length_c [7.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Ga2Si]
_chemical_formula_sum '[Ca16 Ga4 Si2]'
_cell_volume [668.9072]
_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  0.0270  0.0000  0.7899  1
  Ca  Ca1  4  0.0958  0.5000  0.4387  1
  Ca  Ca2  4  0.1640  0.5000  0.9563  1
  Ca  Ca3  4  0.2048  0.0000  0.3056  1
  Ga  Ga4  4  0.1799  0.0000  0.6970  1
  Si  Si5  2  0.0000  0.5000  0.0000  1
]