data_KZrNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   2.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrNb2
_chemical_formula_sum   'K1 Zr1 Nb2'
_cell_volume   86.1
_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
  Zr  Zr3  1  0.03  0.0  0.0  1.0
  Nb  Nb1  1  0.51  0.63  0.35  1.0
  Nb  Nb2  1  0.51  0.37  0.35  1.0

data_KZrNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   6.05
_cell_length_c   6.06
_cell_angle_alpha   119.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrNb2
_chemical_formula_sum   'K1 Zr1 Nb2'
_cell_volume   86.1
_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
  Zr  Zr1  1  0.0  0.0  0.03  1.0
  Nb  Nb2  1  0.35  0.37  0.89  1.0
  Nb  Nb3  1  0.35  0.63  0.14  1.0

K Zr Nb Nb