data_KBa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.24
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   97.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Ni
_chemical_formula_sum   'K1 Ba2 Ni1'
_cell_volume   177.09
_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  K2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.68  0.12  0.7  1.0
  Ba  Ba1  1  0.14  0.12  0.24  1.0
  Ni  Ni3  1  0.31  0.0  0.97  1.0

data_KBa2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.24
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   97.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Ni
_chemical_formula_sum   'K1 Ba2 Ni1'
_cell_volume   177.09
_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
  Ba  Ba1  1  0.14  0.12  0.24  1.0
  Ba  Ba2  1  0.68  0.12  0.7  1.0
  Ni  Ni3  1  0.31  0.0  0.97  1.0

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