data_MgSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   15.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg6 Sc18'
_cell_volume   578.17
_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  0.0  0.0  0.96  1.0
  Mg  Mg1  1  0.0  0.0  0.89  1.0
  Mg  Mg2  1  0.24  0.87  0.53  1.0
  Mg  Mg3  1  0.24  0.87  0.24  1.0
  Mg  Mg4  1  0.0  0.75  0.61  1.0
  Mg  Mg5  1  0.0  0.75  0.32  1.0
  Sc  Sc6  1  0.0  0.61  0.96  1.0
  Sc  Sc7  1  0.38  0.81  0.96  1.0
  Sc  Sc8  1  0.62  0.81  0.96  1.0
  Sc  Sc9  1  0.24  0.01  0.89  1.0
  Sc  Sc10  1  0.86  0.81  0.89  1.0
  Sc  Sc11  1  0.63  0.81  0.89  1.0
  Sc  Sc12  1  0.24  0.75  0.59  1.0
  Sc  Sc13  1  0.62  0.93  0.59  1.0
  Sc  Sc14  1  0.87  0.93  0.59  1.0
  Sc  Sc15  1  0.24  0.75  0.34  1.0
  Sc  Sc16  1  0.62  0.93  0.34  1.0
  Sc  Sc17  1  0.87  0.93  0.34  1.0
  Sc  Sc18  1  0.0  0.87  0.26  1.0
  Sc  Sc19  1  0.63  0.69  0.26  1.0
  Sc  Sc20  1  0.37  0.69  0.26  1.0
  Sc  Sc21  1  0.0  0.87  0.51  1.0
  Sc  Sc22  1  0.63  0.69  0.51  1.0
  Sc  Sc23  1  0.37  0.69  0.51  1.0

data_MgSc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   15.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg6 Sc18'
_cell_volume   578.17
_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  -0.0  0.75  0.32  1.0
  Mg  Mg1  1  -0.0  0.75  0.61  1.0
  Mg  Mg2  1  0.0  0.0  0.89  1.0
  Mg  Mg3  1  0.0  0.0  0.96  1.0
  Mg  Mg4  1  0.24  0.87  0.24  1.0
  Mg  Mg5  1  0.24  0.87  0.53  1.0
  Sc  Sc6  1  -0.0  0.87  0.26  1.0
  Sc  Sc7  1  -0.0  0.87  0.51  1.0
  Sc  Sc8  1  -0.0  0.61  0.96  1.0
  Sc  Sc9  1  0.24  0.75  0.34  1.0
  Sc  Sc10  1  0.24  0.75  0.59  1.0
  Sc  Sc11  1  0.24  0.01  0.89  1.0
  Sc  Sc12  1  0.37  0.69  0.26  1.0
  Sc  Sc13  1  0.37  0.69  0.51  1.0
  Sc  Sc14  1  0.38  0.81  0.96  1.0
  Sc  Sc15  1  0.62  0.81  0.96  1.0
  Sc  Sc16  1  0.62  0.93  0.34  1.0
  Sc  Sc17  1  0.62  0.93  0.59  1.0
  Sc  Sc18  1  0.63  0.69  0.26  1.0
  Sc  Sc19  1  0.63  0.69  0.51  1.0
  Sc  Sc20  1  0.63  0.81  0.89  1.0
  Sc  Sc21  1  0.86  0.81  0.89  1.0
  Sc  Sc22  1  0.87  0.93  0.34  1.0
  Sc  Sc23  1  0.87  0.93  0.59  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