data_[K4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [7.5623]
_cell_length_b [12.2473]
_cell_length_c [7.1062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGaSe3]
_chemical_formula_sum '[K4 Ga4 Se12]'
_cell_volume [658.0079]
_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
[
  K  K0  4  0.2338  0.0579  0.7610  1.0
  Ga  Ga1  4  0.1603  0.7266  0.8723  1.0
  Se  Se2  4  0.0227  0.1777  0.3655  1.0
  Se  Se3  4  0.2740  0.5636  0.7149  1.0
  Se  Se4  4  0.4191  0.6662  0.4742  1.0
]