data_MgSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc
_chemical_formula_sum   'Mg2 Sc2'
_cell_volume   95.93
_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
  Mg  Mg0  1  0.0  0.87  0.97  1.0
  Mg  Mg1  1  0.62  0.93  0.61  1.0
  Sc  Sc2  1  0.0  0.87  0.29  1.0
  Sc  Sc3  1  0.62  0.93  0.29  1.0

data_MgSc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgSc
_chemical_formula_sum   'Mg2 Sc2'
_cell_volume   95.93
_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
  Mg  Mg0  2  0.31  0.53  0.32  1.0
  Sc  Sc1  2  0.31  0.53  1.0  1.0

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