data_[Cs16Ga8Se16]
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 [Cmce]
_cell_length_a [8.1619]
_cell_length_b [20.2093]
_cell_length_c [9.1616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs2GaSe2]
_chemical_formula_sum '[Cs16 Ga8 Se16]'
_cell_volume [1511.1719]
_cell_formula_units_Z [8]
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  0.0000  0.0884  0.0897  1.0
  Cs  Cs1  8  0.2500  0.2186  0.7500  1.0
  Ga  Ga2  8  0.0000  0.0536  0.5794  1.0
  Se  Se3  8  0.0000  0.1612  0.4551  1.0
  Se  Se4  8  0.2500  0.0383  0.7500  1.0
]