data_KTiNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   7.89
_cell_angle_alpha   92.03
_cell_angle_beta   92.03
_cell_angle_gamma   34.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiNb2
_chemical_formula_sum   'K1 Ti1 Nb2'
_cell_volume   100.08
_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  0.0  1.0
  Ti  Ti3  1  0.38  0.0  0.94  1.0
  Nb  Nb1  1  0.97  0.0  0.19  1.0
  Nb  Nb2  1  0.78  0.0  0.69  1.0

data_KTiNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.73
_cell_length_c   7.89
_cell_angle_alpha   92.03
_cell_angle_beta   90.0
_cell_angle_gamma   107.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiNb2
_chemical_formula_sum   'K1 Ti1 Nb2'
_cell_volume   100.08
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.62  0.06  1.0
  Nb  Nb2  1  0.0  0.03  0.81  1.0
  Nb  Nb3  1  0.0  0.22  0.31  1.0

K Ti Nb Nb