data_[Ca2Mg18Ga6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7083]
_cell_length_b [14.2737]
_cell_length_c [7.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(Mg3Ga)3]
_chemical_formula_sum '[Ca2 Mg18 Ga6]'
_cell_volume [576.1680]
_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  2  0.0000  0.0000  0.0000  1
  Mg  Mg1  8  0.1017  0.3915  0.2135  1
  Mg  Mg2  8  0.1671  0.1774  0.3483  1
  Mg  Mg3  2  0.0000  0.0000  0.5000  1
  Ga  Ga4  4  0.2500  0.2500  0.0000  1
  Ga  Ga5  2  0.0000  0.5000  0.5000  1
]