data_[K12Zr4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2940]
_cell_length_b [13.6568]
_cell_length_c [10.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3ZrSe3]
_chemical_formula_sum '[K12 Zr4 Se12]'
_cell_volume [967.9664]
_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  0.1271  0.1808  0.4356  1
  K  K1  4  0.3635  0.5751  0.1046  1
  K  K2  4  0.4085  0.6389  0.5255  1
  Zr  Zr3  4  0.0571  0.5547  0.6526  1
  Se  Se4  4  0.1418  0.0364  0.7354  1
  Se  Se5  4  0.1641  0.1236  0.1357  1
  Se  Se6  4  0.3664  0.6695  0.8155  1
]