data_[K12Ga4Se12]
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/m]
_cell_length_a [8.9179]
_cell_length_b [13.6185]
_cell_length_c [7.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3GaSe3]
_chemical_formula_sum '[K12 Ga4 Se12]'
_cell_volume [941.0632]
_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  0.0000  0.1777  0.5000  1.0
  K  K1  4  0.0000  0.2411  0.0000  1.0
  K  K2  4  0.1070  0.5000  0.3531  1.0
  Ga  Ga3  4  0.1721  0.0000  0.1496  1.0
  Se  Se4  8  0.2025  0.3538  0.7246  1.0
  Se  Se5  4  0.1045  0.0000  0.8254  1.0
]