data_MgScNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScNi2
_chemical_formula_sum   'Mg1 Sc1 Ni2'
_cell_volume   59.48
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.04  0.0  0.0  1.0
  Ni  Ni1  1  0.52  0.6  0.53  1.0
  Ni  Ni2  1  0.52  0.4  0.53  1.0

data_MgScNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   92.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScNi2
_chemical_formula_sum   'Mg1 Sc1 Ni2'
_cell_volume   59.48
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  -0.0  0.04  0.0  1.0
  Ni  Ni2  1  0.53  0.52  0.4  1.0
  Ni  Ni3  1  0.53  0.52  0.6  1.0

Mg Sc Ni Ni
Mg Sc Ni Ni 0 1 o o o 2 3 o o o 