data_[K2Zr2Ni2Se6]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9586]
_cell_length_b [3.8365]
_cell_length_c [9.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KZrNiSe3]
_chemical_formula_sum '[K2 Zr2 Ni2 Se6]'
_cell_volume [302.1199]
_cell_formula_units_Z [2]
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  2  0.2211  0.2500  0.2450  1.0
  Zr  Zr1  2  0.3071  0.7500  0.8332  1.0
  Ni  Ni2  2  0.0895  0.2500  0.5969  1.0
  Se  Se3  2  0.1101  0.2500  0.8582  1.0
  Se  Se4  2  0.2033  0.7500  0.5288  1.0
  Se  Se5  2  0.4669  0.7500  0.1527  1.0
]