data_MgSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.04
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc
_chemical_formula_sum   'Mg4 Sc4'
_cell_volume   187.28
_cell_formula_units_Z   4
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  0.5  0.26  0.95  1.0
  Mg  Mg1  1  0.44  0.78  0.79  1.0
  Mg  Mg2  1  0.44  0.26  0.53  1.0
  Mg  Mg3  1  0.37  0.78  0.37  1.0
  Sc  Sc4  1  0.68  0.26  0.81  1.0
  Sc  Sc5  1  0.25  0.78  0.97  1.0
  Sc  Sc6  1  0.62  0.26  0.35  1.0
  Sc  Sc7  1  0.19  0.78  0.51  1.0

data_MgSc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.04
_cell_length_b   5.88
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgSc
_chemical_formula_sum   'Mg4 Sc4'
_cell_volume   187.28
_cell_formula_units_Z   4
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  0.26  0.5  0.13  1.0
  Mg  Mg1  2  0.26  0.44  0.71  1.0
  Sc  Sc2  2  0.26  0.32  0.31  1.0
  Sc  Sc3  2  0.26  0.25  0.85  1.0

Mg Mg Mg Mg Sc Sc Sc Sc