data_KScNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScNb2
_chemical_formula_sum   'K1 Sc1 Nb2'
_cell_volume   99.97
_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  0.0  0.0  0.65  1.0
  Sc  Sc3  1  0.75  0.0  0.22  1.0
  Nb  Nb1  1  0.75  0.0  0.51  1.0
  Nb  Nb2  1  0.0  0.0  0.54  1.0

data_KScNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScNb2
_chemical_formula_sum   'K1 Sc1 Nb2'
_cell_volume   99.97
_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  0.0  0.0  0.65  1.0
  Sc  Sc1  1  0.75  0.0  0.22  1.0
  Nb  Nb2  1  0.0  0.0  0.54  1.0
  Nb  Nb3  1  0.75  0.0  0.51  1.0

K Sc Nb Nb