data_Mg5Sc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   95.91
_cell_angle_beta   95.91
_cell_angle_gamma   142.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Sc3
_chemical_formula_sum   'Mg10 Sc6'
_cell_volume   378.96
_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  0.88  0.81  0.0  1.0
  Mg  Mg1  1  0.81  0.77  0.0  1.0
  Mg  Mg2  1  0.83  0.0  0.4  1.0
  Mg  Mg3  1  0.64  0.05  0.0  1.0
  Mg  Mg4  1  0.05  0.01  0.0  1.0
  Mg  Mg5  1  0.77  0.81  0.79  1.0
  Mg  Mg6  1  0.19  0.77  0.79  1.0
  Mg  Mg7  1  0.0  0.83  0.4  1.0
  Mg  Mg8  1  0.01  0.05  0.79  1.0
  Mg  Mg9  1  0.95  0.01  0.79  1.0
  Sc  Sc10  1  0.76  0.07  0.0  1.0
  Sc  Sc11  1  0.0  0.0  0.4  1.0
  Sc  Sc12  1  0.76  0.93  0.79  1.0
  Sc  Sc13  1  0.07  0.9  0.0  1.0
  Sc  Sc14  1  0.0  0.0  0.19  1.0
  Sc  Sc15  1  0.07  0.76  0.79  1.0

data_Mg5Sc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.58
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   84.09
_cell_angle_beta   71.28
_cell_angle_gamma   71.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Sc3
_chemical_formula_sum   'Mg10 Sc6'
_cell_volume   378.96
_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  0.83  0.6  1.0
  Mg  Mg1  1  0.01  0.04  0.0  1.0
  Mg  Mg2  1  0.01  0.94  0.21  1.0
  Mg  Mg3  1  0.05  0.59  0.0  1.0
  Mg  Mg4  1  0.05  0.96  0.21  1.0
  Mg  Mg5  1  0.77  0.04  0.0  1.0
  Mg  Mg6  1  0.77  0.41  0.21  1.0
  Mg  Mg7  1  0.81  0.06  0.0  1.0
  Mg  Mg8  1  0.81  0.96  0.21  1.0
  Mg  Mg9  1  0.83  0.17  0.6  1.0
  Sc  Sc10  1  0.0  0.0  0.6  1.0
  Sc  Sc11  1  0.0  0.0  0.81  1.0
  Sc  Sc12  1  0.07  0.68  0.0  1.0
  Sc  Sc13  1  0.76  0.32  0.21  1.0
  Sc  Sc14  1  0.9  0.17  0.0  1.0
  Sc  Sc15  1  0.93  0.83  0.21  1.0

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