data_Sc4Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.89
_cell_length_b   10.89
_cell_length_c   10.89
_cell_angle_alpha   161.77
_cell_angle_beta   161.77
_cell_angle_gamma   25.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ni3
_chemical_formula_sum   'Sc4 Ni3'
_cell_volume   126.48
_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  Sc3  1  0.0  0.0  0.65  1.0
  Sc  Sc4  1  0.0  0.0  0.18  1.0
  Sc  Sc5  1  0.0  0.0  0.06  1.0
  Sc  Sc6  1  0.0  0.0  0.58  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.27  1.0
  Ni  Ni2  1  0.0  0.0  0.97  1.0

data_Sc4Ni3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc4Ni3
_chemical_formula_sum   'Sc8 Ni6'
_cell_volume   252.96
_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  0.35  1.0
  Sc  Sc1  2  0.0  0.0  0.42  1.0
  Sc  Sc2  2  0.0  0.0  0.82  1.0
  Sc  Sc3  2  0.0  0.0  0.94  1.0
  Ni  Ni4  2  0.0  0.0  0.0  1.0
  Ni  Ni5  2  0.0  0.0  0.03  1.0
  Ni  Ni6  2  0.0  0.0  0.73  1.0

Sc Sc Sc Sc Ni Ni Ni