data_[Cs6Ga18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.6053]
_cell_length_b [6.6053]
_cell_length_c [15.7062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CsGa3]
_chemical_formula_sum '[Cs6 Ga18]'
_cell_volume [685.2686]
_cell_formula_units_Z [6]
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
[
  Cs  Cs0  4  0.0000  0.5000  0.1276  1.0
  Cs  Cs1  2  0.0000  0.0000  0.0000  1.0
  Ga  Ga2  8  0.0000  0.2106  0.7755  1.0
  Ga  Ga3  8  0.0000  0.3071  0.6103  1.0
  Ga  Ga4  2  0.0000  0.0000  0.5000  1.0
]