data_KMnNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   3.78
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   95.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnNb2
_chemical_formula_sum   'K1 Mn1 Nb2'
_cell_volume   94.43
_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
  Mn  Mn1  1  0.05  0.0  0.24  1.0
  Nb  Nb2  1  0.96  0.89  0.44  1.0
  Nb  Nb3  1  0.13  0.89  0.04  1.0

data_KMnNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.78
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   95.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnNb2
_chemical_formula_sum   'K1 Mn1 Nb2'
_cell_volume   94.43
_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
  Mn  Mn1  1  0.05  0.0  0.24  1.0
  Nb  Nb2  1  0.13  0.89  0.04  1.0
  Nb  Nb3  1  0.96  0.89  0.44  1.0

K Mn Nb Nb
K Mn Nb Nb 0 3 o - o 0 1 o o o 1 2 - - o 1 3 o - o 