data_[K4Y4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Y  1.2200  1.8000  1.0400
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3820]
_cell_length_b [4.6986]
_cell_length_c [12.1963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KYGaSe3]
_chemical_formula_sum '[K4 Y4 Ga4 Se12]'
_cell_volume [652.2449]
_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  0.1767  0.7500  0.5064  1
  Y  Y1  4  0.0192  0.7500  0.8238  1
  Ga  Ga2  4  0.2399  0.7500  0.2244  1
  Se  Se3  4  0.0486  0.2500  0.6703  1
  Se  Se4  4  0.0946  0.7500  0.0616  1
  Se  Se5  4  0.2164  0.2500  0.2983  1
]