data_[K8Zr4Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8268]
_cell_length_b [20.0795]
_cell_length_c [14.4271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2ZrGaSe5]
_chemical_formula_sum '[K8 Zr4 Ga4 Se20]'
_cell_volume [1108.5863]
_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  0.1292  0.3193  1.0
  K  K1  4  0.0000  0.1296  0.6890  1.0
  Zr  Zr2  4  0.0000  0.2102  0.0254  1.0
  Ga  Ga3  4  0.0000  0.4305  0.4265  1.0
  Se  Se4  4  0.0000  0.0620  0.0330  1.0
  Se  Se5  4  0.0000  0.2991  0.6524  1.0
  Se  Se6  4  0.0000  0.3084  0.3876  1.0
  Se  Se7  4  0.0000  0.3374  0.0047  1.0
  Se  Se8  4  0.0000  0.4917  0.2861  1.0
]