data_[K4Sc4Ni4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0862]
_cell_length_b [4.0284]
_cell_length_c [8.6554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KScNiSe3]
_chemical_formula_sum '[K4 Sc4 Ni4 Se12]'
_cell_volume [550.9588]
_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  0.1496  0.0000  0.0708  1
  Sc  Sc1  4  0.1668  0.0000  0.5803  1
  Ni  Ni2  4  0.0025  0.5000  0.3012  1
  Se  Se3  4  0.1472  0.5000  0.7771  1
  Se  Se4  4  0.1612  0.5000  0.3628  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]