data_KNb2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   8.29
_cell_angle_alpha   90.31
_cell_angle_beta   90.31
_cell_angle_gamma   34.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Mo
_chemical_formula_sum   'K1 Nb2 Mo1'
_cell_volume   98.61
_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  Nb2  1  0.1  0.0  0.49  1.0
  Nb  Nb3  1  0.6  0.0  0.81  1.0
  Mo  Mo1  1  0.35  0.0  0.15  1.0

data_KNb2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.58
_cell_length_c   8.29
_cell_angle_alpha   90.31
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Mo
_chemical_formula_sum   'K1 Nb2 Mo1'
_cell_volume   98.61
_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  0.4  0.19  1.0
  Nb  Nb2  1  0.0  0.9  0.51  1.0
  Mo  Mo3  1  0.0  0.65  0.85  1.0

K Nb Nb Mo
K Nb Nb Mo 0 2 - o - 0 3 o o o 1 1 + - o 1 3 o o o 2 3 o o + 2 2 + - o 