data_[K4Ga4Se8]
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 [13.5816]
_cell_length_b [5.8121]
_cell_length_c [6.4169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KGaSe2]
_chemical_formula_sum '[K4 Ga4 Se8]'
_cell_volume [502.0948]
_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  0.2500  0.2500  0.5000  1.0
  Ga  Ga1  4  0.0000  0.0012  0.7500  1.0
  Se  Se2  8  0.0996  0.2132  0.0288  1.0
]