data_[K12Ga8Se16]
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 [C2/c]
_cell_length_a [13.5558]
_cell_length_b [10.9792]
_cell_length_c [7.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3(GaSe2)2]
_chemical_formula_sum '[K12 Ga8 Se16]'
_cell_volume [1179.5127]
_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  8  0.1333  0.1313  0.6009  1.0
  K  K1  4  0.0000  0.3908  0.2500  1.0
  Ga  Ga2  8  0.2047  0.3819  0.9262  1.0
  Se  Se3  8  0.1175  0.1900  0.0086  1.0
  Se  Se4  8  0.1726  0.4395  0.6080  1.0
]