data_Ba2ScNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScNi
_chemical_formula_sum   'Ba2 Sc1 Ni1'
_cell_volume   132.73
_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
  Ba  Ba0  1  0.53  0.0  0.51  1.0
  Ba  Ba1  1  0.0  0.0  0.72  1.0
  Sc  Sc3  1  0.0  0.0  0.45  1.0
  Ni  Ni2  1  0.53  0.0  0.45  1.0

data_Ba2ScNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2ScNi
_chemical_formula_sum   'Ba2 Sc1 Ni1'
_cell_volume   132.78
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.72  1.0
  Ba  Ba1  1  0.53  0.0  0.51  1.0
  Sc  Sc2  1  0.0  0.0  0.45  1.0
  Ni  Ni3  1  0.53  0.0  0.45  1.0

Ba Ba Sc Ni
Ba Ba Sc Ni 0 3 o o o 0 1 + o o 0 1 o o o 0 2 + o o 0 2 o o o 1 3 - o o 1 3 o o o 1 2 o o o 2 3 - o o 2 3 o o o 