data_KCaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.37
_cell_length_b   12.37
_cell_length_c   12.37
_cell_angle_alpha   14.19
_cell_angle_beta   14.19
_cell_angle_gamma   14.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaNb2
_chemical_formula_sum   'K1 Ca1 Nb2'
_cell_volume   99.13
_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  K1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.37  1.0
  Nb  Nb2  1  0.0  0.0  0.8  1.0
  Nb  Nb3  1  0.0  0.0  0.94  1.0

data_KCaNb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   98.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaNb2
_chemical_formula_sum   'K2 Ca2 Nb4'
_cell_volume   198.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.63  1.0
  Nb  Nb2  2  0.0  0.0  0.06  1.0
  Nb  Nb3  2  0.0  0.0  0.2  1.0

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