data_KBaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.48
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   93.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNb2
_chemical_formula_sum   'K1 Ba1 Nb2'
_cell_volume   141.36
_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  K1  1  0.4  0.0  0.96  1.0
  Ba  Ba0  1  0.32  0.24  0.13  1.0
  Nb  Nb2  1  0.17  0.24  0.96  1.0
  Nb  Nb3  1  0.31  0.0  0.61  1.0

data_KBaNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.48
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   93.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNb2
_chemical_formula_sum   'K1 Ba1 Nb2'
_cell_volume   141.36
_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  0.4  0.0  0.96  1.0
  Ba  Ba1  1  0.32  0.24  0.13  1.0
  Nb  Nb2  1  0.17  0.24  0.96  1.0
  Nb  Nb3  1  0.31  0.0  0.61  1.0

K Ba Nb Nb