data_KSiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.55
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   99.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiNi2
_chemical_formula_sum   'K1 Si1 Ni2'
_cell_volume   70.89
_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  0.77  0.0  0.62  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.67  0.77  0.15  1.0
  Ni  Ni2  1  0.86  0.77  0.09  1.0

data_KSiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.55
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   99.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiNi2
_chemical_formula_sum   'K1 Si1 Ni2'
_cell_volume   70.89
_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  0.77  0.0  0.62  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.67  0.77  0.15  1.0
  Ni  Ni3  1  0.86  0.77  0.09  1.0

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