data_KLaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   151.83
_cell_angle_beta   124.94
_cell_angle_gamma   62.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaNb2
_chemical_formula_sum   'K1 La1 Nb2'
_cell_volume   115.49
_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  0.98  1.0
  La  La1  1  0.63  0.0  0.5  1.0
  Nb  Nb2  1  0.0  0.0  0.97  1.0
  Nb  Nb3  1  0.0  0.1  0.4  1.0

data_KLaNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   6.2
_cell_length_c   6.7
_cell_angle_alpha   117.53
_cell_angle_beta   104.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaNb2
_chemical_formula_sum   'K1 La1 Nb2'
_cell_volume   115.49
_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  0.98  0.98  1.0
  La  La1  1  0.0  0.5  0.87  1.0
  Nb  Nb2  1  0.0  0.97  0.97  1.0
  Nb  Nb3  1  0.9  0.31  0.31  1.0

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