data_KNb2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   6.51
_cell_angle_alpha   95.73
_cell_angle_beta   95.73
_cell_angle_gamma   32.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Sn
_chemical_formula_sum   'K1 Nb2 Sn1'
_cell_volume   109.96
_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
  Nb  Nb1  1  0.99  0.0  0.17  1.0
  Nb  Nb2  1  0.14  0.0  0.31  1.0
  Sn  Sn3  1  0.07  0.0  0.24  1.0

data_KNb2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.63
_cell_length_c   6.51
_cell_angle_alpha   95.73
_cell_angle_beta   90.0
_cell_angle_gamma   106.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Sn
_chemical_formula_sum   'K1 Nb2 Sn1'
_cell_volume   109.96
_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
  Nb  Nb1  1  0.0  0.01  0.83  1.0
  Nb  Nb2  1  0.0  0.86  0.69  1.0
  Sn  Sn3  1  0.0  0.93  0.76  1.0

K Nb Nb Sn