data_Sc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   43.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Ni
_chemical_formula_sum   'Sc4 Ni2'
_cell_volume   114.93
_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  Sc2  1  0.23  0.9  0.12  1.0
  Sc  Sc3  1  0.15  0.1  0.37  1.0
  Sc  Sc4  1  0.15  0.9  0.12  1.0
  Sc  Sc5  1  0.23  0.1  0.37  1.0
  Ni  Ni0  1  0.69  0.21  0.12  1.0
  Ni  Ni1  1  0.69  0.79  0.37  1.0

data_Sc2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.49
_cell_length_b   4.5
_cell_length_c   6.12
_cell_angle_alpha   111.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc2Ni
_chemical_formula_sum   'Sc4 Ni2'
_cell_volume   114.93
_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  0.38  0.9  0.36  1.0
  Sc  Sc1  2  0.38  0.9  0.43  1.0
  Ni  Ni2  2  0.38  0.21  0.21  1.0

Sc Sc Sc Sc Ni Ni