data_[Cs4Ga4Se12]
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 [P2_1/c]
_cell_length_a [7.9305]
_cell_length_b [13.2960]
_cell_length_c [6.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsGaSe3]
_chemical_formula_sum '[Cs4 Ga4 Se12]'
_cell_volume [713.2835]
_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  0.2513  0.0794  0.2829  1.0
  Ga  Ga1  4  0.1847  0.7298  0.1653  1.0
  Se  Se2  4  0.0083  0.6768  0.8467  1.0
  Se  Se3  4  0.2994  0.5793  0.3566  1.0
  Se  Se4  4  0.4434  0.6732  0.6442  1.0
]