data_MgSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   15.85
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg6 Sc18'
_cell_volume   581.19
_cell_formula_units_Z   6
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  0.25  0.92  0.62  1.0
  Mg  Mg1  1  0.25  0.64  0.76  1.0
  Mg  Mg2  1  0.25  0.21  0.76  1.0
  Mg  Mg3  1  0.0  0.0  0.02  1.0
  Mg  Mg4  1  0.0  0.57  0.88  1.0
  Mg  Mg5  1  0.0  0.28  0.88  1.0
  Sc  Sc6  1  0.62  0.65  0.95  1.0
  Sc  Sc7  1  0.62  0.2  0.95  1.0
  Sc  Sc8  1  0.59  0.92  0.86  1.0
  Sc  Sc9  1  0.66  0.0  0.78  1.0
  Sc  Sc10  1  0.63  0.57  0.69  1.0
  Sc  Sc11  1  0.63  0.28  0.69  1.0
  Sc  Sc12  1  0.25  0.0  0.57  1.0
  Sc  Sc13  1  0.25  0.5  0.87  1.0
  Sc  Sc14  1  0.25  0.35  0.87  1.0
  Sc  Sc15  1  0.88  0.65  0.95  1.0
  Sc  Sc16  1  0.88  0.2  0.95  1.0
  Sc  Sc17  1  0.9  0.92  0.86  1.0
  Sc  Sc18  1  0.84  0.0  0.78  1.0
  Sc  Sc19  1  0.87  0.57  0.69  1.0
  Sc  Sc20  1  0.87  0.28  0.69  1.0
  Sc  Sc21  1  0.0  0.92  0.08  1.0
  Sc  Sc22  1  0.0  0.58  0.78  1.0
  Sc  Sc23  1  0.0  0.27  0.78  1.0

data_MgSc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.64
_cell_length_b   6.5
_cell_length_c   15.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg6 Sc18'
_cell_volume   581.19
_cell_formula_units_Z   6
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  0.02  0.0  0.0  1.0
  Mg  Mg1  1  0.62  0.25  0.92  1.0
  Mg  Mg2  1  0.76  0.25  0.21  1.0
  Mg  Mg3  1  0.76  0.25  0.64  1.0
  Mg  Mg4  1  0.88  -0.0  0.28  1.0
  Mg  Mg5  1  0.88  -0.0  0.57  1.0
  Sc  Sc6  1  0.08  -0.0  0.92  1.0
  Sc  Sc7  1  0.57  0.25  0.0  1.0
  Sc  Sc8  1  0.69  0.63  0.28  1.0
  Sc  Sc9  1  0.69  0.63  0.57  1.0
  Sc  Sc10  1  0.69  0.87  0.28  1.0
  Sc  Sc11  1  0.69  0.87  0.57  1.0
  Sc  Sc12  1  0.78  -0.0  0.27  1.0
  Sc  Sc13  1  0.78  -0.0  0.58  1.0
  Sc  Sc14  1  0.78  0.66  0.0  1.0
  Sc  Sc15  1  0.78  0.84  0.0  1.0
  Sc  Sc16  1  0.86  0.59  0.92  1.0
  Sc  Sc17  1  0.86  0.9  0.92  1.0
  Sc  Sc18  1  0.87  0.25  0.35  1.0
  Sc  Sc19  1  0.87  0.25  0.5  1.0
  Sc  Sc20  1  0.95  0.62  0.2  1.0
  Sc  Sc21  1  0.95  0.62  0.65  1.0
  Sc  Sc22  1  0.95  0.88  0.2  1.0
  Sc  Sc23  1  0.95  0.88  0.65  1.0

Mg Mg Mg Mg Mg Mg Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc