data_Mg(ScNi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   7.51
_cell_angle_alpha   152.04
_cell_angle_beta   152.04
_cell_angle_gamma   39.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(ScNi)2
_chemical_formula_sum   'Mg1 Sc2 Ni2'
_cell_volume   93.08
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.79  1.0
  Sc  Sc4  1  0.0  0.0  0.34  1.0
  Ni  Ni1  1  0.0  0.82  0.53  1.0
  Ni  Ni2  1  0.82  0.0  0.53  1.0

data_Mg(ScNi)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   109.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg(ScNi)2
_chemical_formula_sum   'Mg2 Sc4 Ni4'
_cell_volume   186.16
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.29  0.5  0.79  1.0
  Sc  Sc2  2  0.34  0.0  0.34  1.0
  Ni  Ni3  4  0.12  0.41  0.72  1.0

Mg Sc Sc Ni Ni