data_K2TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiNi
_chemical_formula_sum   'K2 Ti1 Ni1'
_cell_volume   118.48
_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  0.69  0.69  0.72  1.0
  K  K1  1  0.0  0.0  0.44  1.0
  Ti  Ti3  1  0.0  0.0  0.77  1.0
  Ni  Ni2  1  0.69  0.69  0.05  1.0

data_K2TiNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2TiNi
_chemical_formula_sum   'K4 Ti2 Ni2'
_cell_volume   236.95
_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  0.44  1.0
  K  K1  2  0.19  0.5  0.72  1.0
  Ti  Ti2  2  0.0  0.0  0.77  1.0
  Ni  Ni3  2  0.19  0.5  0.05  1.0

K K Ti Ni
K K Ti Ni 0 2 + + o 0 1 + + o 0 1 + o o 0 1 o + o 0 3 o o + 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o - + 2 3 - o + 2 3 - - + 3 3 + o o 3 3 o + o 