data_CaSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Ni
_chemical_formula_sum   'Ca2 Si4 Ni2'
_cell_volume   144.85
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.4  1.0
  Si  Si4  1  0.48  0.43  0.58  1.0
  Si  Si5  1  0.0  0.86  0.98  1.0
  Si  Si6  1  0.0  0.86  0.21  1.0
  Si  Si7  1  0.48  0.43  0.82  1.0
  Ni  Ni2  1  0.48  0.43  0.1  1.0
  Ni  Ni3  1  0.0  0.86  0.7  1.0

data_CaSi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Ni
_chemical_formula_sum   'Ca2 Si4 Ni2'
_cell_volume   144.85
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.4  1.0
  Si  Si2  1  -0.0  0.86  0.21  1.0
  Si  Si3  1  -0.0  0.86  0.98  1.0
  Si  Si4  1  0.48  0.43  0.58  1.0
  Si  Si5  1  0.48  0.43  0.82  1.0
  Ni  Ni6  1  -0.0  0.86  0.7  1.0
  Ni  Ni7  1  0.48  0.43  0.1  1.0

Ca Ca Si Si Si Si Ni Ni
Ca Ca Si Si Si Si Ni Ni 0 3 o - - 0 4 o - o 0 7 o - - 1 4 o - o 1 7 o - o 2 5 o o o 3 4 o o + 3 7 o o o 5 6 o o + 