data_[K8Sc4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3765]
_cell_length_b [4.3795]
_cell_length_c [37.0761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [K2ScNi]
_chemical_formula_sum '[K8 Sc4 Ni4]'
_cell_volume [710.6333]
_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  2  0.0000  0.0000  0.2741  1
  K  K1  2  0.0000  0.0000  0.4739  1
  K  K2  2  0.5000  0.0000  0.0744  1
  K  K3  2  0.5000  0.0000  0.8759  1
  Sc  Sc4  2  0.0000  0.0000  0.1681  1
  Sc  Sc5  2  0.5000  0.0000  0.6690  1
  Ni  Ni6  2  0.0000  0.0000  0.7050  1
  Ni  Ni7  2  0.5000  0.0000  0.2048  1
]