data_[Cs12Ga8Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9419]
_cell_length_b [11.4948]
_cell_length_c [8.2469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3(GaSe2)2]
_chemical_formula_sum '[Cs12 Ga8 Se16]'
_cell_volume [1399.6346]
_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
[
  Cs  Cs0  8  0.1318  0.1350  0.5845  1.0
  Cs  Cs1  4  0.0000  0.3968  0.2500  1.0
  Ga  Ga2  8  0.2109  0.3833  0.9399  1.0
  Se  Se3  8  0.1302  0.1996  0.0089  1.0
  Se  Se4  8  0.1849  0.4520  0.6293  1.0
]