data_[K1Cr2Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0308]
_cell_length_b [3.0308]
_cell_length_c [8.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KCr2Ni]
_chemical_formula_sum '[K1 Cr2 Ni1]'
_cell_volume [74.1535]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5181  1
  Cr  Cr1  1  0.0000  0.0000  0.9919  1
  Cr  Cr2  1  0.5000  0.5000  0.1555  1
  Ni  Ni3  1  0.5000  0.5000  0.8345  1
]