data_MgSc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   139.65
_cell_angle_beta   124.13
_cell_angle_gamma   71.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Ni
_chemical_formula_sum   'Mg1 Sc2 Ni1'
_cell_volume   78.25
_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  Sc2  1  0.83  0.0  0.53  1.0
  Sc  Sc3  1  0.0  0.48  0.78  1.0
  Ni  Ni1  1  0.0  0.0  0.31  1.0

data_MgSc2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.97
_cell_length_c   5.3
_cell_angle_alpha   117.93
_cell_angle_beta   110.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Ni
_chemical_formula_sum   'Mg1 Sc2 Ni1'
_cell_volume   78.25
_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  0.53  0.7  1.0
  Sc  Sc2  1  0.52  0.3  0.3  1.0
  Ni  Ni3  1  0.0  0.31  0.31  1.0

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