data_ScSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Ni
_chemical_formula_sum   'Sc1 Si2 Ni1'
_cell_volume   57.92
_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
  Sc  Sc1  1  0.0  0.0  0.5  1.0
  Si  Si2  1  0.12  0.0  0.87  1.0
  Si  Si3  1  0.0  0.0  0.41  1.0
  Ni  Ni0  1  0.12  0.0  0.48  1.0

data_ScSi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Ni
_chemical_formula_sum   'Sc1 Si2 Ni1'
_cell_volume   57.92
_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
  Sc  Sc0  1  0.0  0.0  0.5  1.0
  Si  Si1  1  0.0  0.0  0.41  1.0
  Si  Si2  1  0.12  0.0  0.87  1.0
  Ni  Ni3  1  0.12  0.0  0.48  1.0

Sc Si Si Ni
Sc Si Si Ni 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 