data_[Cs4Ba4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4224]
_cell_length_b [16.1853]
_cell_length_c [12.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsBaGaSe3]
_chemical_formula_sum '[Cs4 Ba4 Ga4 Se12]'
_cell_volume [919.5399]
_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  4  0.0000  0.2632  0.7500  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.0000  0.4488  0.2500  1
  Se  Se3  8  0.0000  0.3706  0.0925  1
  Se  Se4  4  0.0000  0.0438  0.2500  1
]