data_ScNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi3
_chemical_formula_sum   'Sc2 Ni6'
_cell_volume   102.76
_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
  Sc  Sc0  1  0.65  0.53  0.17  1.0
  Sc  Sc1  1  0.0  0.06  0.06  1.0
  Ni  Ni2  1  0.25  0.72  0.06  1.0
  Ni  Ni3  1  0.05  0.72  0.06  1.0
  Ni  Ni4  1  0.65  0.14  0.06  1.0
  Ni  Ni5  1  0.4  0.87  0.17  1.0
  Ni  Ni6  1  0.6  0.87  0.17  1.0
  Ni  Ni7  1  0.0  0.45  0.17  1.0

data_ScNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.22
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScNi3
_chemical_formula_sum   'Sc2 Ni6'
_cell_volume   102.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.33  0.23  1.0
  Ni  Ni1  2  0.06  0.07  0.57  1.0
  Ni  Ni2  2  0.06  0.28  0.57  1.0
  Ni  Ni3  2  0.06  0.67  0.15  1.0

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