data_ScSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Ni
_chemical_formula_sum   'Sc1 Si2 Ni1'
_cell_volume   58.99
_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  0.54  1.0
  Si  Si2  1  0.57  0.57  0.24  1.0
  Si  Si3  1  0.0  0.0  0.66  1.0
  Ni  Ni0  1  0.57  0.57  0.59  1.0

data_ScSi2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScSi2Ni
_chemical_formula_sum   'Sc2 Si4 Ni2'
_cell_volume   117.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.54  1.0
  Si  Si1  2  0.0  0.0  0.66  1.0
  Si  Si2  2  0.07  0.5  0.24  1.0
  Ni  Ni3  2  0.07  0.5  0.59  1.0

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