data_KBaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNi
_chemical_formula_sum   'K1 Ba1 Ni1'
_cell_volume   131.06
_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  0.22  1.0
  Ba  Ba0  1  0.22  0.28  0.76  1.0
  Ni  Ni2  1  0.0  0.57  0.34  1.0

data_KBaNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNi
_chemical_formula_sum   'K1 Ba1 Ni1'
_cell_volume   131.06
_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  0.22  1.0
  Ba  Ba1  1  0.22  0.28  0.76  1.0
  Ni  Ni2  1  0.0  0.57  0.34  1.0

K Ba Ni
K Ba Ni 0 2 o - o 0 1 o o o 0 1 o o - 0 1 - - - 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o o 1 2 o o + 1 2 o - o 1 2 + o o 