data_Mg3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sc
_chemical_formula_sum   'Mg12 Sc4'
_cell_volume   367.87
_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  0.4  0.77  0.0  1.0
  Mg  Mg1  1  0.4  0.77  0.19  1.0
  Mg  Mg2  1  0.0  0.84  0.79  1.0
  Mg  Mg3  1  0.4  0.62  0.79  1.0
  Mg  Mg4  1  0.6  0.92  0.6  1.0
  Mg  Mg5  1  0.2  0.0  0.0  1.0
  Mg  Mg6  1  0.2  0.0  0.19  1.0
  Mg  Mg7  1  0.6  0.77  0.0  1.0
  Mg  Mg8  1  0.6  0.77  0.19  1.0
  Mg  Mg9  1  0.6  0.62  0.79  1.0
  Mg  Mg10  1  0.8  0.92  0.6  1.0
  Mg  Mg11  1  0.2  0.7  0.6  1.0
  Sc  Sc12  1  0.0  0.0  0.0  1.0
  Sc  Sc13  1  0.0  0.0  0.19  1.0
  Sc  Sc14  1  0.0  0.69  0.6  1.0
  Sc  Sc15  1  0.2  0.85  0.79  1.0

data_Mg3Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sc
_chemical_formula_sum   'Mg12 Sc4'
_cell_volume   367.87
_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  0.0  0.84  0.79  1.0
  Mg  Mg1  1  0.2  0.0  0.0  1.0
  Mg  Mg2  1  0.2  0.0  0.19  1.0
  Mg  Mg3  1  0.2  0.7  0.6  1.0
  Mg  Mg4  1  0.4  0.62  0.79  1.0
  Mg  Mg5  1  0.4  0.77  -0.0  1.0
  Mg  Mg6  1  0.4  0.77  0.19  1.0
  Mg  Mg7  1  0.6  0.92  0.6  1.0
  Mg  Mg8  1  0.6  0.77  -0.0  1.0
  Mg  Mg9  1  0.6  0.77  0.19  1.0
  Mg  Mg10  1  0.6  0.62  0.79  1.0
  Mg  Mg11  1  0.8  0.92  0.6  1.0
  Sc  Sc12  1  0.0  0.0  0.0  1.0
  Sc  Sc13  1  0.0  0.0  0.19  1.0
  Sc  Sc14  1  0.0  0.69  0.6  1.0
  Sc  Sc15  1  0.2  0.85  0.79  1.0

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